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CHEMBLOCK-ZINC03901163

 MMsINC code: MMs00540986
Type: Ionized
Formula: C16H13N2O2-
SMILES:   O=C([O-])c1ccc(N2N=C(CC2)c2ccccc2)cc1
InChI:   InChI=1/C16H14N2O2/c19-16(20)13-6-8-14(9-7-13)18-11-10-15(17-18)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.292 g/mol  logS: -3.6419  SlogP: 1.6645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00663583  Sterimol/B1: 2.38222  Sterimol/B2: 2.38289  Sterimol/B3: 3.35242
  Sterimol/B4: 5.41212  Sterimol/L: 16.622 
 
 Surface and Volume Properties
  Accessible surface: 497  Positive charged surface: 263.519  Negative charged surface: 233.482  Volume: 257.625
  Hydrophobic surface: 385.824  Hydrophilic surface: 111.176
 
 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:


MMs00540985
CHEMBLOCK-ZINC03901163