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PUBCHEM-ZINC05294646

MMsINC code: MMs03234288

Type: Neutral
Formula: C18H16N4O
SMILES:   O=C(N\N=C\C(=C/c1ccccc1)\C)c1cc2[nH]cnc2cc1
InChI:   InChI=1/C18H16N4O/c1-13(9-14-5-3-2-4-6-14)11-21-22-18(23)15-7-8-16-17(10-15)20-12-19-16/h2-12H,1H3,(H,19,20)(H,22,23)/b13-9+,21-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -4.48062  SlogP: 3.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00836152  Sterimol/B1: 2.17136  Sterimol/B2: 2.33287  Sterimol/B3: 3.16527
  Sterimol/B4: 5.49204  Sterimol/L: 20.664 
 
 Surface and Volume Properties
  Accessible surface: 572.276  Positive charged surface: 345.722  Negative charged surface: 226.554  Volume: 297.25
  Hydrophobic surface: 443.704  Hydrophilic surface: 128.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.