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NCID-ZINC01613030

 MMsINC code: MMs02263218
Type: Neutral
Formula: C14H27N4O9P2+
SMILES:   P(OCC1OC(N2C=CC(=NC2=O)N)CC1)(OP(OCC[N+](C)(C)C)(O)=O)(O)=O
InChI:   InChI=1/C14H26N4O9P2/c1-18(2,3)8-9-24-28(20,21)27-29(22,23)25-10-11-4-5-13(26-11)17-7-6-12(15)16-14(17)19/h6-7,11,13H,4-5,8-10H2,1-3H3,(H3-,15,16,19,20,21,22,23)/p+1/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-37.5069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.337 g/mol  logS: -0.56888  SlogP: -1.3856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100288  Sterimol/B1: 3.28905  Sterimol/B2: 5.09622  Sterimol/B3: 5.39455
  Sterimol/B4: 6.20514  Sterimol/L: 19.0344 
 
 Surface and Volume Properties
  Accessible surface: 726.299  Positive charged surface: 519.913  Negative charged surface: 206.386  Volume: 377.75
  Hydrophobic surface: 375.38  Hydrophilic surface: 350.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.