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NCID-ZINC01754746

 MMsINC code: MMs02364037
Type: Neutral
Formula: C5H5N5O
SMILES:   O=C(n1ncc(C#N)c1N)N
InChI:   InChI=1/C5H5N5O/c6-1-3-2-9-10(4(3)7)5(8)11/h2H,7H2,(H2,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.129 g/mol  logS: -0.43252  SlogP: -0.736216  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.01294e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09854  Sterimol/B3: 2.44249
  Sterimol/B4: 5.53902  Sterimol/L: 11.1805 
 
 Surface and Volume Properties
  Accessible surface: 312.719  Positive charged surface: 191.222  Negative charged surface: 121.497  Volume: 128.25
  Hydrophobic surface: 65.1515  Hydrophilic surface: 247.5675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.