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IBS-ZINC02338164

MMsINC code: MMs01836462

Type: Neutral
Formula: C18H15N3O
SMILES:   O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)Cc1ccccc1
InChI:   InChI=1/C18H15N3O/c1-12-7-8-14-15(9-12)20-17-16(14)19-11-21(18(17)22)10-13-5-3-2-4-6-13/h2-9,11,20H,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.338 g/mol  logS: -4.66638  SlogP: 4.05852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767146  Sterimol/B1: 3.43971  Sterimol/B2: 3.51996  Sterimol/B3: 4.54419
  Sterimol/B4: 4.73963  Sterimol/L: 15.9617 
 
 Surface and Volume Properties
  Accessible surface: 527.205  Positive charged surface: 309.761  Negative charged surface: 212.682  Volume: 282.5
  Hydrophobic surface: 426.565  Hydrophilic surface: 100.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.