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CHEMDIV-ZINC02915354

 MMsINC code: MMs00890306
Type: Neutral
Formula: C18H16ClN5O2
SMILES:   Clc1ccc(cc1)C=1Nc2n(nnn2)C(C=1)c1ccc(OC)cc1OC
InChI:   InChI=1/C18H16ClN5O2/c1-25-13-7-8-14(17(9-13)26-2)16-10-15(11-3-5-12(19)6-4-11)20-18-21-22-23-24(16)18/h3-10,16H,1-2H3,(H,20,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=101.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.812 g/mol  logS: -4.71873  SlogP: 3.4952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232518  Sterimol/B1: 2.11521  Sterimol/B2: 4.58086  Sterimol/B3: 5.35873
  Sterimol/B4: 8.13229  Sterimol/L: 15.5737 
 
 Surface and Volume Properties
  Accessible surface: 604.929  Positive charged surface: 328.433  Negative charged surface: 242.367  Volume: 327.125
  Hydrophobic surface: 509.322  Hydrophilic surface: 95.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.