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IBS-ZINC02435564

 MMsINC code: MMs01863375
Type: Neutral
Formula: C10H9ClN4O
SMILES:   Clc1ccc(nc1)N\C=C\1/C(NNC/1=O)=C
InChI:   InChI=1/C10H9ClN4O/c1-6-8(10(16)15-14-6)5-13-9-3-2-7(11)4-12-9/h2-5,14H,1H2,(H,12,13)(H,15,16)/b8-5-

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Potential Energy
Epot(MMFF94)=68.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.662 g/mol  logS: -1.83139  SlogP: 1.1789  Reactive groups: 1
 
 Topological Properties
  Globularity: 6.10817e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09764  Sterimol/B3: 2.09852
  Sterimol/B4: 6.39808  Sterimol/L: 14.5342 
 
 Surface and Volume Properties
  Accessible surface: 432.015  Positive charged surface: 220.52  Negative charged surface: 211.495  Volume: 205.875
  Hydrophobic surface: 243.274  Hydrophilic surface: 188.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.