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KEYORGANICS-ZINC04023598

 MMsINC code: MMs02116367
Type: Neutral
Formula: C13H11N3O2
SMILES:   O(C)c1ccc(cc1)C(C#N)C1=NNC(=O)C=C1
InChI:   InChI=1/C13H11N3O2/c1-18-10-4-2-9(3-5-10)11(8-14)12-6-7-13(17)16-15-12/h2-7,11H,1H3,(H,16,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=84.4611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -3.08749  SlogP: 1.34438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975637  Sterimol/B1: 3.47594  Sterimol/B2: 3.68316  Sterimol/B3: 4.35163
  Sterimol/B4: 5.4355  Sterimol/L: 14.0379 
 
 Surface and Volume Properties
  Accessible surface: 460.564  Positive charged surface: 270.2  Negative charged surface: 190.364  Volume: 225.5
  Hydrophobic surface: 291.354  Hydrophilic surface: 169.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.