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CHEMDIV-ZINC00756773

 MMsINC code: MMs00858674
Type: Neutral
Formula: C20H18ClN5
SMILES:   Clc1ccc(-n2ncc3c2ncnc3Nc2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C20H18ClN5/c1-13(2)14-3-7-16(8-4-14)25-19-18-11-24-26(20(18)23-12-22-19)17-9-5-15(21)6-10-17/h3-13H,1-2H3,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.852 g/mol  logS: -7.22306  SlogP: 5.3359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302865  Sterimol/B1: 2.1046  Sterimol/B2: 3.90758  Sterimol/B3: 4.4843
  Sterimol/B4: 4.94456  Sterimol/L: 20.3756 
 
 Surface and Volume Properties
  Accessible surface: 631.247  Positive charged surface: 369.192  Negative charged surface: 256.009  Volume: 343.75
  Hydrophobic surface: 516.158  Hydrophilic surface: 115.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.