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NCID-ZINC05813262

 MMsINC code: MMs02502048
Type: Neutral
Formula: C10H9N3O
SMILES:   O(CC)c1cc[n+](cc1)[C-](C#N)C#N
InChI:   InChI=1/C10H9N3O/c1-2-14-10-3-5-13(6-4-10)9(7-11)8-12/h3-6H,2H2,1H3

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Potential Energy
Epot(MMFF94)=18.6032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.202 g/mol  logS: -1.11023  SlogP: 0.800058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146361  Sterimol/B1: 2.37521  Sterimol/B2: 2.37534  Sterimol/B3: 3.97208
  Sterimol/B4: 4.69815  Sterimol/L: 13.4653 
 
 Surface and Volume Properties
  Accessible surface: 403.378  Positive charged surface: 216.013  Negative charged surface: 187.365  Volume: 184.75
  Hydrophobic surface: 222.828  Hydrophilic surface: 180.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.