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PUBCHEM-ZINC06864507

 MMsINC code: MMs03882681
Type: Neutral
Formula: C14H14N2O
SMILES:   OC(c1ccc(cc1)C(N)=N)c1ccccc1
InChI:   InChI=1/C14H14N2O/c15-14(16)12-8-6-11(7-9-12)13(17)10-4-2-1-3-5-10/h1-9,13,17H,(H3,15,16)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=62.2453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.279 g/mol  logS: -3.37668  SlogP: 2.14787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140711  Sterimol/B1: 2.26342  Sterimol/B2: 3.57597  Sterimol/B3: 4.11056
  Sterimol/B4: 5.86853  Sterimol/L: 13.1691 
 
 Surface and Volume Properties
  Accessible surface: 446.93  Positive charged surface: 240.236  Negative charged surface: 206.693  Volume: 228.25
  Hydrophobic surface: 294.597  Hydrophilic surface: 152.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03882682
PUBCHEM-ZINC06864507