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MAYBRIDGE-ZINC00128468

 MMsINC code: MMs02136759
Type: Neutral
Formula: C16H15N3O2
SMILES:   o1cccc1C(=O)N1CCN(CC1)c1ccc(cc1)C#N
InChI:   InChI=1/C16H15N3O2/c17-12-13-3-5-14(6-4-13)18-7-9-19(10-8-18)16(20)15-2-1-11-21-15/h1-6,11H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -3.39811  SlogP: 2.11368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522704  Sterimol/B1: 2.29395  Sterimol/B2: 3.35687  Sterimol/B3: 4.34164
  Sterimol/B4: 5.3954  Sterimol/L: 17.3986 
 
 Surface and Volume Properties
  Accessible surface: 513.335  Positive charged surface: 307.285  Negative charged surface: 206.05  Volume: 269.125
  Hydrophobic surface: 384.89  Hydrophilic surface: 128.445
 
 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.