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ASINEX-ZINC02745483

 MMsINC code: MMs00277367
Type: Neutral
Formula: C18H14ClN5O
SMILES:   Clc1cnn(C)c1C(=O)Nc1cc2nc([nH]c2cc1)-c1ccccc1
InChI:   InChI=1/C18H14ClN5O/c1-24-16(13(19)10-20-24)18(25)21-12-7-8-14-15(9-12)23-17(22-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,25)(H,22,23)

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Potential Energy
Epot(MMFF94)=64.5766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.797 g/mol  logS: -5.67749  SlogP: 4.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293749  Sterimol/B1: 2.4592  Sterimol/B2: 3.36484  Sterimol/B3: 5.58187
  Sterimol/B4: 5.76923  Sterimol/L: 18.9184 
 
 Surface and Volume Properties
  Accessible surface: 601.392  Positive charged surface: 337.968  Negative charged surface: 263.424  Volume: 317.125
  Hydrophobic surface: 510.059  Hydrophilic surface: 91.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.