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NCID-ZINC01710156

MMsINC code: MMs02337380

Type: Neutral
Formula: C20H14N2O
SMILES:   Oc1cc(ccc1)\C=N\N=C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C20H14N2O/c23-15-7-5-6-14(12-15)13-21-22-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-13,23H/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.345 g/mol  logS: -5.97853  SlogP: 4.2441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00113406  Sterimol/B1: 2.11275  Sterimol/B2: 2.21046  Sterimol/B3: 3.56439
  Sterimol/B4: 7.64615  Sterimol/L: 16.6669 
 
 Surface and Volume Properties
  Accessible surface: 554.194  Positive charged surface: 298.768  Negative charged surface: 243.901  Volume: 296.5
  Hydrophobic surface: 460.842  Hydrophilic surface: 93.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.