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NCID-ZINC01723581

 MMsINC code: MMs02347815
Type: Neutral
Formula: C5H7N3O
SMILES:   O=C(NN)c1cc[nH]c1
InChI:   InChI=1/C5H7N3O/c6-8-5(9)4-1-2-7-3-4/h1-3,7H,6H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.06015  SlogP: -0.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00541358  Sterimol/B1: 2.13749  Sterimol/B2: 2.15073  Sterimol/B3: 2.56424
  Sterimol/B4: 4.55478  Sterimol/L: 10.4691 
 
 Surface and Volume Properties
  Accessible surface: 299.116  Positive charged surface: 170.135  Negative charged surface: 128.981  Volume: 116.5
  Hydrophobic surface: 86.0898  Hydrophilic surface: 213.0262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.