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PUBCHEM-ZINC00331886

 MMsINC code: MMs02656836
Type: Neutral
Formula: C6H7N3
SMILES:   n1ccn(C)c1CC#N
InChI:   InChI=1/C6H7N3/c1-9-5-4-8-6(9)2-3-7/h4-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.143 g/mol  logS: -0.12733  SlogP: 0.845354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167043  Sterimol/B1: 2.05671  Sterimol/B2: 2.63326  Sterimol/B3: 3.68457
  Sterimol/B4: 5.54373  Sterimol/L: 9.23585 
 
 Surface and Volume Properties
  Accessible surface: 306.278  Positive charged surface: 220.319  Negative charged surface: 85.9592  Volume: 124.375
  Hydrophobic surface: 183.298  Hydrophilic surface: 122.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.