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CHEMBLOCK-ZINC03901163

 MMsINC code: MMs00540985
Type: Neutral
Formula: C16H14N2O2
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=70.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -3.38145  SlogP: 2.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00586014  Sterimol/B1: 2.38293  Sterimol/B2: 2.38776  Sterimol/B3: 3.35611
  Sterimol/B4: 5.38376  Sterimol/L: 17.1117 
 
 Surface and Volume Properties
  Accessible surface: 506.706  Positive charged surface: 296.039  Negative charged surface: 210.667  Volume: 260.125
  Hydrophobic surface: 386.438  Hydrophilic surface: 120.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00540986
CHEMBLOCK-ZINC03901163