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IBS-ZINC02254971

 MMsINC code: MMs01816151
Type: Neutral
Formula: C18H15ClN6O
SMILES:   Clc1ccccc1CNC(=O)c1c2nc3c(nc2n(N)c1N)cccc3
InChI:   InChI=1/C18H15ClN6O/c19-11-6-2-1-5-10(11)9-22-18(26)14-15-17(25(21)16(14)20)24-13-8-4-3-7-12(13)23-15/h1-8H,9,20-21H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=94.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.812 g/mol  logS: -5.31279  SlogP: 2.7303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737294  Sterimol/B1: 2.6588  Sterimol/B2: 5.20775  Sterimol/B3: 5.32365
  Sterimol/B4: 6.14989  Sterimol/L: 16.3168 
 
 Surface and Volume Properties
  Accessible surface: 605.978  Positive charged surface: 325.942  Negative charged surface: 280.035  Volume: 325.375
  Hydrophobic surface: 411.416  Hydrophilic surface: 194.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.