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PUBCHEM-ZINC05931309

 MMsINC code: MMs03449817
Type: Neutral
Formula: C6H7N3O
SMILES:   O=NNc1nc(ccc1)C
InChI:   InChI=1/C6H7N3O/c1-5-3-2-4-6(7-5)8-9-10/h2-4H,1H3,(H,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.142 g/mol  logS: -0.90562  SlogP: 1.48332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204518  Sterimol/B1: 2.09808  Sterimol/B2: 2.46763  Sterimol/B3: 2.51205
  Sterimol/B4: 5.83284  Sterimol/L: 10.1491 
 
 Surface and Volume Properties
  Accessible surface: 318.921  Positive charged surface: 156.296  Negative charged surface: 162.624  Volume: 127.5
  Hydrophobic surface: 274.963  Hydrophilic surface: 43.958
 
 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.