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CHEMBRIDGE-ZINC02645949

 MMsINC code: MMs00712837
Type: Neutral
Formula: C14H11ClN4O
SMILES:   Clc1ccc(OCc2nc([nH]n2)-c2ncccc2)cc1
InChI:   InChI=1/C14H11ClN4O/c15-10-4-6-11(7-5-10)20-9-13-17-14(19-18-13)12-3-1-2-8-16-12/h1-8H,9H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=68.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.722 g/mol  logS: -3.76409  SlogP: 3.3655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503395  Sterimol/B1: 2.48896  Sterimol/B2: 2.98278  Sterimol/B3: 4.29981
  Sterimol/B4: 5.8805  Sterimol/L: 18.2471 
 
 Surface and Volume Properties
  Accessible surface: 523.209  Positive charged surface: 283.477  Negative charged surface: 239.732  Volume: 255.75
  Hydrophobic surface: 421.58  Hydrophilic surface: 101.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.