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NCID-ZINC01592930

 MMsINC code: MMs02247285
Type: Neutral
Formula: C6H7N3O2
SMILES:   O=C1NCCN1C(=O)CC#N
InChI:   InChI=1/C6H7N3O2/c7-2-1-5(10)9-4-3-8-6(9)11/h1,3-4H2,(H,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.4318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -0.29378  SlogP: -0.548116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522759  Sterimol/B1: 2.38118  Sterimol/B2: 2.38193  Sterimol/B3: 3.3061
  Sterimol/B4: 3.95777  Sterimol/L: 11.1169 
 
 Surface and Volume Properties
  Accessible surface: 322.543  Positive charged surface: 222.877  Negative charged surface: 99.666  Volume: 135.625
  Hydrophobic surface: 135.142  Hydrophilic surface: 187.401
 
 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.