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NCID-ZINC00966672

 MMsINC code: MMs02218082
Type: Neutral
Formula: C5H7N3O
SMILES:   O=C1N=C(N)C=CN1C
InChI:   InChI=1/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.56562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.50782  SlogP: -0.0773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210454  Sterimol/B1: 2.09939  Sterimol/B2: 2.51315  Sterimol/B3: 3.53606
  Sterimol/B4: 4.0223  Sterimol/L: 9.44784 
 
 Surface and Volume Properties
  Accessible surface: 291.198  Positive charged surface: 198.037  Negative charged surface: 93.1617  Volume: 114.625
  Hydrophobic surface: 149.603  Hydrophilic surface: 141.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.