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CHEMBRIDGE-ZINC01165687

 MMsINC code: MMs00677759
Type: Tautomer
Formula: C22H19ClN4O3
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(CCCn2ccnc2)C(=O)C\1=O)c1ccncc1
InChI:   InChI=1/C22H19ClN4O3/c23-17-4-2-16(3-5-17)20(28)18-19(15-6-8-24-9-7-15)27(22(30)21(18)29)12-1-11-26-13-10-25-14-26/h2-10,13-14,19,28H,1,11-12H2/b20-18+/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=105.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.872 g/mol  logS: -3.83309  SlogP: 3.8054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0972048  Sterimol/B1: 3.39147  Sterimol/B2: 3.96176  Sterimol/B3: 4.31047
  Sterimol/B4: 6.84359  Sterimol/L: 18.5704 
 
 Surface and Volume Properties
  Accessible surface: 649.194  Positive charged surface: 397.682  Negative charged surface: 251.512  Volume: 378.5
  Hydrophobic surface: 516.371  Hydrophilic surface: 132.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00677756
CHEMBRIDGE-ZINC01165687