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NANOSIN-ZINC00361259

MMsINC code: MMs02192286

Type: Neutral
Formula: C14H12N2O
SMILES:   O(C)c1cc2n(cnc2cc1)-c1ccccc1
InChI:   InChI=1/C14H12N2O/c1-17-12-7-8-13-14(9-12)16(10-15-13)11-5-3-2-4-6-11/h2-10H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.263 g/mol  logS: -3.57283  SlogP: 3.0341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479476  Sterimol/B1: 2.49478  Sterimol/B2: 2.64278  Sterimol/B3: 3.37883
  Sterimol/B4: 6.42526  Sterimol/L: 13.0479 
 
 Surface and Volume Properties
  Accessible surface: 445.646  Positive charged surface: 280.646  Negative charged surface: 165  Volume: 221.625
  Hydrophobic surface: 406.614  Hydrophilic surface: 39.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.