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PUBCHEM-ZINC06119095

 MMsINC code: MMs03548067
Type: Neutral
Formula: C4H5N3O2
SMILES:   O=C1N=C(NO)C=CN1
InChI:   InChI=1/C4H5N3O2/c8-4-5-2-1-3(6-4)7-9/h1-2,9H,(H2,5,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.103 g/mol  logS: -0.4172  SlogP: -0.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.65879e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09784  Sterimol/B3: 2.48494
  Sterimol/B4: 5.39563  Sterimol/L: 9.41465 
 
 Surface and Volume Properties
  Accessible surface: 273.7  Positive charged surface: 153.792  Negative charged surface: 119.909  Volume: 105
  Hydrophobic surface: 81.4453  Hydrophilic surface: 192.2547
 
 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.