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CHEMDIV-ZINC06786247

 MMsINC code: MMs01023661
Type: Ionized
Formula: C21H17ClN5O2-
SMILES:   Clc1cc2nc(-n3nc(cc3C)C)c(nc2cc1)Nc1ccc(cc1)CC(=O)[O-]
InChI:   InChI=1/C21H18ClN5O2/c1-12-9-13(2)27(26-12)21-20(24-17-8-5-15(22)11-18(17)25-21)23-16-6-3-14(4-7-16)10-19(28)29/h3-9,11H,10H2,1-2H3,(H,23,24)(H,28,29)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.853 g/mol  logS: -4.73322  SlogP: 3.12171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182536  Sterimol/B1: 2.3521  Sterimol/B2: 2.95205  Sterimol/B3: 3.42949
  Sterimol/B4: 12.5306  Sterimol/L: 16.1342 
 
 Surface and Volume Properties
  Accessible surface: 648.596  Positive charged surface: 329.111  Negative charged surface: 319.485  Volume: 365.375
  Hydrophobic surface: 506.98  Hydrophilic surface: 141.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01023660
CHEMDIV-ZINC06786247