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PUBCHEM-ZINC06363149

 MMsINC code: MMs03687394
Type: Neutral
Formula: C12H16N3O7P
SMILES:   P(OCC1OC(N2C=C(C#CC)C(=NC2=O)N)CC1O)(O)(O)=O
InChI:   InChI=1/C12H16N3O7P/c1-2-3-7-5-15(12(17)14-11(7)13)10-4-8(16)9(22-10)6-21-23(18,19)20/h5,8-10,16H,4,6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t8-,9+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-33.1478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.248 g/mol  logS: -1.52294  SlogP: -1.79859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103011  Sterimol/B1: 2.35679  Sterimol/B2: 4.59949  Sterimol/B3: 5.98005
  Sterimol/B4: 6.15885  Sterimol/L: 17.4288 
 
 Surface and Volume Properties
  Accessible surface: 576.038  Positive charged surface: 341.744  Negative charged surface: 234.295  Volume: 283
  Hydrophobic surface: 236.201  Hydrophilic surface: 339.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03687395
PUBCHEM-ZINC06363149