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ENAMINE-ZINC03445965

 MMsINC code: MMs01447410
Type: Ionized
Formula: C17H13N2O2-
SMILES:   O=C([O-])c1cn(nc1-c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C17H14N2O2/c20-17(21)15-12-19(11-13-7-3-1-4-8-13)18-16(15)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.303 g/mol  logS: -4.10786  SlogP: 2.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128067  Sterimol/B1: 2.62451  Sterimol/B2: 3.21244  Sterimol/B3: 5.13418
  Sterimol/B4: 6.97183  Sterimol/L: 14.7721 
 
 Surface and Volume Properties
  Accessible surface: 518.24  Positive charged surface: 274.858  Negative charged surface: 243.382  Volume: 269.125
  Hydrophobic surface: 400.759  Hydrophilic surface: 117.481
 
 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:


MMs01447409
ENAMINE-ZINC03445965