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NCID-ZINC01658816

 MMsINC code: MMs02296622
Type: Neutral
Formula: C6H7N3
SMILES:   [nH]1cc(C)c(C#N)c1N
InChI:   InChI=1/C6H7N3/c1-4-3-9-6(8)5(4)2-7/h3,9H,8H2,1H3

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Potential Energy
Epot(MMFF94)=21.9183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.143 g/mol  logS: -0.37164  SlogP: 0.777004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254544  Sterimol/B1: 2.10105  Sterimol/B2: 2.51217  Sterimol/B3: 4.06028
  Sterimol/B4: 4.97079  Sterimol/L: 9.15008 
 
 Surface and Volume Properties
  Accessible surface: 300.671  Positive charged surface: 174.932  Negative charged surface: 125.739  Volume: 122.75
  Hydrophobic surface: 125.076  Hydrophilic surface: 175.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.