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PUBCHEM-ZINC05536648

 MMsINC code: MMs03301304
Type: Neutral
Formula: C7H8N4O
SMILES:   O=C(n1nc(cc1N)C)CC#N
InChI:   InChI=1/C7H8N4O/c1-5-4-6(9)11(10-5)7(12)2-3-8/h4H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.168 g/mol  logS: -0.70706  SlogP: 0.327604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265645  Sterimol/B1: 2.37526  Sterimol/B2: 2.42194  Sterimol/B3: 2.51213
  Sterimol/B4: 6.02474  Sterimol/L: 12.204 
 
 Surface and Volume Properties
  Accessible surface: 355.722  Positive charged surface: 213.229  Negative charged surface: 142.493  Volume: 152.375
  Hydrophobic surface: 183.525  Hydrophilic surface: 172.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.