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KEYORGANICS-ZINC04054645

 MMsINC code: MMs02120328
Type: Neutral
Formula: C10H11N3O2
SMILES:   O=[N+]([O-])c1ccc(N(CCC#N)C)cc1
InChI:   InChI=1/C10H11N3O2/c1-12(8-2-7-11)9-3-5-10(6-4-9)13(14)15/h3-6H,2,8H2,1H3

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Potential Energy
Epot(MMFF94)=62.3646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.217 g/mol  logS: -2.36181  SlogP: 1.94468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538149  Sterimol/B1: 1.99118  Sterimol/B2: 2.54045  Sterimol/B3: 2.93377
  Sterimol/B4: 6.7196  Sterimol/L: 13.4057 
 
 Surface and Volume Properties
  Accessible surface: 408.903  Positive charged surface: 223.925  Negative charged surface: 184.978  Volume: 193.125
  Hydrophobic surface: 239.925  Hydrophilic surface: 168.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.