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ENAMINE-ZINC01604967

 MMsINC code: MMs01242945
Type: Neutral
Formula: C6H5N3O2
SMILES:   O=C1NC(=O)NC(C)=C1C#N
InChI:   InChI=1/C6H5N3O2/c1-3-4(2-7)5(10)9-6(11)8-3/h1H3,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.125 g/mol  logS: -1.10617  SlogP: -0.376616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291461  Sterimol/B1: 2.09866  Sterimol/B2: 2.51211  Sterimol/B3: 2.74282
  Sterimol/B4: 5.52217  Sterimol/L: 8.45383 
 
 Surface and Volume Properties
  Accessible surface: 304.146  Positive charged surface: 154.484  Negative charged surface: 149.662  Volume: 127.625
  Hydrophobic surface: 85.2401  Hydrophilic surface: 218.9059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.