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PUBCHEM-ZINC06263492

 MMsINC code: MMs03645891
Type: Ionized
Formula: C16H12N3O2-
SMILES:   O=C([O-])c1ccc(cc1)C1C(C#N)C(=NC(C)=C1C#N)C
InChI:   InChI=1/C16H13N3O2/c1-9-13(7-17)15(14(8-18)10(2)19-9)11-3-5-12(6-4-11)16(20)21/h3-6,13,15H,1-2H3,(H,20,21)/p-1/t13-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=42.5208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.291 g/mol  logS: -3.20618  SlogP: 1.54557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263011  Sterimol/B1: 2.03648  Sterimol/B2: 3.26519  Sterimol/B3: 5.72692
  Sterimol/B4: 8.50895  Sterimol/L: 13.4948 
 
 Surface and Volume Properties
  Accessible surface: 508.859  Positive charged surface: 235.724  Negative charged surface: 273.134  Volume: 267.75
  Hydrophobic surface: 283.329  Hydrophilic surface: 225.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03645888
PUBCHEM-ZINC06263492