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PUBCHEM-ZINC04617932

 MMsINC code: MMs03142329
Type: Neutral
Formula: C6H5N3O
SMILES:   O=C1NC=Nc2c1[nH]cc2
InChI:   InChI=1/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)

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Potential Energy
Epot(MMFF94)=-3.00953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.126 g/mol  logS: -0.68387  SlogP: 0.4179  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.01992e-07  Sterimol/B1: 2.09721  Sterimol/B2: 2.09767  Sterimol/B3: 2.47679
  Sterimol/B4: 5.24755  Sterimol/L: 9.29113 
 
 Surface and Volume Properties
  Accessible surface: 291.362  Positive charged surface: 176.659  Negative charged surface: 114.703  Volume: 117.75
  Hydrophobic surface: 101.5  Hydrophilic surface: 189.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.