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ASINEX-ZINC02140013

 MMsINC code: MMs00264206
Type: Neutral
Formula: C5H5N5O
SMILES:   O=C1Nc2c(ncnc2N)N1
InChI:   InChI=1/C5H5N5O/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.94813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.129 g/mol  logS: -0.85281  SlogP: 0.0162  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.21065e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09821  Sterimol/B3: 2.36095
  Sterimol/B4: 5.65912  Sterimol/L: 9.33586 
 
 Surface and Volume Properties
  Accessible surface: 298.892  Positive charged surface: 212.24  Negative charged surface: 86.6519  Volume: 123
  Hydrophobic surface: 31.26  Hydrophilic surface: 267.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.