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NCID-ZINC04901338

 MMsINC code: MMs02415498
Type: Neutral
Formula: C15H20N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(OC3CCCC3)c2nc1
InChI:   InChI=1/C15H20N4O5/c20-5-9-11(21)12(22)15(24-9)19-7-18-10-13(19)16-6-17-14(10)23-8-3-1-2-4-8/h6-9,11-12,15,20-22H,1-5H2/t9-,11+,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.348 g/mol  logS: -2.2481  SlogP: -0.1453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465442  Sterimol/B1: 2.52787  Sterimol/B2: 2.69484  Sterimol/B3: 4.20821
  Sterimol/B4: 7.03827  Sterimol/L: 16.4421 
 
 Surface and Volume Properties
  Accessible surface: 574.579  Positive charged surface: 446.826  Negative charged surface: 127.753  Volume: 296.5
  Hydrophobic surface: 342.765  Hydrophilic surface: 231.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02415499
NCID-ZINC04901338