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ENAMINE-ZINC05695647

 MMsINC code: MMs01634805
Type: Neutral
Formula: C14H11ClN6O
SMILES:   Clc1ccc(cc1NC(=O)Cn1c(C#N)c(nc1N)C#N)C
InChI:   InChI=1/C14H11ClN6O/c1-8-2-3-9(15)10(4-8)19-13(22)7-21-12(6-17)11(5-16)20-14(21)18/h2-4H,7H2,1H3,(H2,18,20)(H,19,22)

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Potential Energy
Epot(MMFF94)=53.9987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.736 g/mol  logS: -4.41807  SlogP: 2.07559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112663  Sterimol/B1: 2.50849  Sterimol/B2: 3.43533  Sterimol/B3: 5.3915
  Sterimol/B4: 7.84039  Sterimol/L: 14.7998 
 
 Surface and Volume Properties
  Accessible surface: 542.94  Positive charged surface: 269.216  Negative charged surface: 273.725  Volume: 278.25
  Hydrophobic surface: 278.109  Hydrophilic surface: 264.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.