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IBS-ZINC02371354

 MMsINC code: MMs01845927
Type: Neutral
Formula: C19H16ClN5O
SMILES:   Clc1ccc(-n2ncc3c2ncnc3NCc2ccccc2OC)cc1
InChI:   InChI=1/C19H16ClN5O/c1-26-17-5-3-2-4-13(17)10-21-18-16-11-24-25(19(16)23-12-22-18)15-8-6-14(20)7-9-15/h2-9,11-12H,10H2,1H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=89.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.824 g/mol  logS: -5.71312  SlogP: 4.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619541  Sterimol/B1: 2.09761  Sterimol/B2: 2.48626  Sterimol/B3: 5.3624
  Sterimol/B4: 6.48417  Sterimol/L: 19.6689 
 
 Surface and Volume Properties
  Accessible surface: 631.661  Positive charged surface: 389.497  Negative charged surface: 236.477  Volume: 336.125
  Hydrophobic surface: 548.326  Hydrophilic surface: 83.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.