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ENAMINE-ZINC03888231

 MMsINC code: MMs01529292
Type: Neutral
Formula: C14H11Cl2N3O
SMILES:   Clc1ccc(-n2nc(c3c2NC(=CC3=O)CCl)C)cc1
InChI:   InChI=1/C14H11Cl2N3O/c1-8-13-12(20)6-10(7-15)17-14(13)19(18-8)11-4-2-9(16)3-5-11/h2-6H,7H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=93.6607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.168 g/mol  logS: -4.48459  SlogP: 3.56502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0398451  Sterimol/B1: 2.30526  Sterimol/B2: 2.52901  Sterimol/B3: 2.91655
  Sterimol/B4: 9.25691  Sterimol/L: 14.1575 
 
 Surface and Volume Properties
  Accessible surface: 503.058  Positive charged surface: 204.986  Negative charged surface: 298.072  Volume: 262.75
  Hydrophobic surface: 374.911  Hydrophilic surface: 128.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.