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IBS-ZINC02126426

 MMsINC code: MMs01791555
Type: Neutral
Formula: C14H16N2O2
SMILES:   O(C)c1c2N=C3N(CCCCC3)C(=O)c2ccc1
InChI:   InChI=1/C14H16N2O2/c1-18-11-7-5-6-10-13(11)15-12-8-3-2-4-9-16(12)14(10)17/h5-7H,2-4,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.77191  SlogP: 2.755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549712  Sterimol/B1: 2.56543  Sterimol/B2: 2.91239  Sterimol/B3: 3.10735
  Sterimol/B4: 6.90741  Sterimol/L: 12.5007 
 
 Surface and Volume Properties
  Accessible surface: 454.376  Positive charged surface: 333.913  Negative charged surface: 120.463  Volume: 234
  Hydrophobic surface: 400.878  Hydrophilic surface: 53.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.