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CHEMDIV-ZINC06744570

 MMsINC code: MMs01008722
Type: Neutral
Formula: C23H17ClN4O2
SMILES:   Clc1ccc(cc1)C1N(Cc2cccnc2)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C23H17ClN4O2/c24-16-9-7-15(8-10-16)22-19-20(17-5-1-2-6-18(17)29)26-27-21(19)23(30)28(22)13-14-4-3-11-25-12-14/h1-12,22,29H,13H2,(H,26,27)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=101.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.868 g/mol  logS: -5.18156  SlogP: 4.938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284982  Sterimol/B1: 2.53646  Sterimol/B2: 3.5598  Sterimol/B3: 7.05241
  Sterimol/B4: 8.49048  Sterimol/L: 15.3658 
 
 Surface and Volume Properties
  Accessible surface: 635.998  Positive charged surface: 357.907  Negative charged surface: 278.091  Volume: 375.625
  Hydrophobic surface: 477.723  Hydrophilic surface: 158.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.