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NCID-ZINC05068900

 MMsINC code: MMs02436888
Type: Neutral
Formula: C11H5N3O
SMILES:   O1C(C#N)(C1(C#N)C#N)c1ccccc1
InChI:   InChI=1/C11H5N3O/c12-6-10(7-13)11(8-14,15-10)9-4-2-1-3-5-9/h1-5H/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=30.9666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.181 g/mol  logS: -2.78203  SlogP: 1.53315  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198214  Sterimol/B1: 3.89024  Sterimol/B2: 3.99072  Sterimol/B3: 4.03255
  Sterimol/B4: 4.12786  Sterimol/L: 11.9948 
 
 Surface and Volume Properties
  Accessible surface: 386.525  Positive charged surface: 155.59  Negative charged surface: 230.935  Volume: 182.75
  Hydrophobic surface: 172.581  Hydrophilic surface: 213.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.