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IBS-ZINC05207252

 MMsINC code: MMs01930390
Type: Neutral
Formula: C16H10ClN5O3
SMILES:   Clc1ccc(cc1)C(=O)NC=1n2nc(nc2NC(=O)C=1)-c1occc1
InChI:   InChI=1/C16H10ClN5O3/c17-10-5-3-9(4-6-10)15(24)18-12-8-13(23)19-16-20-14(21-22(12)16)11-2-1-7-25-11/h1-8H,(H,18,24)(H,19,20,21,23)

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Potential Energy
Epot(MMFF94)=89.4741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.741 g/mol  logS: -6.38526  SlogP: 2.372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430548  Sterimol/B1: 3.01563  Sterimol/B2: 3.21862  Sterimol/B3: 3.57895
  Sterimol/B4: 9.77263  Sterimol/L: 16.6658 
 
 Surface and Volume Properties
  Accessible surface: 577.516  Positive charged surface: 258.734  Negative charged surface: 318.782  Volume: 294.75
  Hydrophobic surface: 405.426  Hydrophilic surface: 172.09
 
 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.