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CHEMBRIDGE-ZINC00618948

 MMsINC code: MMs00635541
Type: Ionized
Formula: C20H13N2O2-
SMILES:   O=C([O-])c1cn(nc1-c1c2c(ccc1)cccc2)-c1ccccc1
InChI:   InChI=1/C20H14N2O2/c23-20(24)18-13-22(15-9-2-1-3-10-15)21-19(18)17-12-6-8-14-7-4-5-11-16(14)17/h1-13H,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.336 g/mol  logS: -6.0417  SlogP: 3.056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13012  Sterimol/B1: 3.20596  Sterimol/B2: 3.59889  Sterimol/B3: 4.61616
  Sterimol/B4: 7.00689  Sterimol/L: 14.9947 
 
 Surface and Volume Properties
  Accessible surface: 553.32  Positive charged surface: 255.638  Negative charged surface: 287.051  Volume: 301.375
  Hydrophobic surface: 450.939  Hydrophilic surface: 102.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00635540
CHEMBRIDGE-ZINC00618948