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IFLAB-ZINC03947142

 MMsINC code: MMs02007180
Type: Neutral
Formula: C12H12ClN5O
SMILES:   Clc1ccc(cc1)/C(=N/NC1=NC(=O)NN=C1C)/C
InChI:   InChI=1/C12H12ClN5O/c1-7(9-3-5-10(13)6-4-9)15-17-11-8(2)16-18-12(19)14-11/h3-6H,1-2H3,(H2,14,17,18,19)/b15-7+

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Potential Energy
Epot(MMFF94)=96.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.715 g/mol  logS: -3.82824  SlogP: 2.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00830528  Sterimol/B1: 2.44138  Sterimol/B2: 2.51191  Sterimol/B3: 2.51334
  Sterimol/B4: 7.09241  Sterimol/L: 15.2387 
 
 Surface and Volume Properties
  Accessible surface: 492.603  Positive charged surface: 242.387  Negative charged surface: 250.216  Volume: 246.875
  Hydrophobic surface: 337.937  Hydrophilic surface: 154.666
 
 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.