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CHEMDIV-ZINC06998112

 MMsINC code: MMs01068739
Type: Neutral
Formula: C20H17ClN4O2
SMILES:   Clc1cc(ccc1)CNC(=O)CN1N=Cc2c([nH]c3c2cc(cc3)C)C1=O
InChI:   InChI=1/C20H17ClN4O2/c1-12-5-6-17-15(7-12)16-10-23-25(20(27)19(16)24-17)11-18(26)22-9-13-3-2-4-14(21)8-13/h2-8,10,24H,9,11H2,1H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.835 g/mol  logS: -5.37816  SlogP: 3.50222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236228  Sterimol/B1: 2.52314  Sterimol/B2: 3.36089  Sterimol/B3: 4.15707
  Sterimol/B4: 5.68549  Sterimol/L: 20.8017 
 
 Surface and Volume Properties
  Accessible surface: 654.323  Positive charged surface: 352.568  Negative charged surface: 296.127  Volume: 347.5
  Hydrophobic surface: 496.455  Hydrophilic surface: 157.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.