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ENAMINE-ZINC02648398

MMsINC code: MMs01273692

Type: Neutral
Formula: C17H15N3O2
SMILES:   O(C)c1ccccc1-c1nn(cc1C(=O)N)-c1ccccc1
InChI:   InChI=1/C17H15N3O2/c1-22-15-10-6-5-9-13(15)16-14(17(18)21)11-20(19-16)12-7-3-2-4-8-12/h2-11H,1H3,(H2,18,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.23647  SlogP: 2.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695562  Sterimol/B1: 2.08373  Sterimol/B2: 2.15678  Sterimol/B3: 4.82348
  Sterimol/B4: 9.22815  Sterimol/L: 15.1462 
 
 Surface and Volume Properties
  Accessible surface: 533.829  Positive charged surface: 322.496  Negative charged surface: 211.333  Volume: 281.625
  Hydrophobic surface: 414.484  Hydrophilic surface: 119.345
 
 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.