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CHEMDIV-ZINC01100681

 MMsINC code: MMs00862732
Type: Neutral
Formula: C17H19N3O3
SMILES:   O1CCN(CC1)C(=O)CN1N=C(C=CC1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H19N3O3/c1-13-2-4-14(5-3-13)15-6-7-16(21)20(18-15)12-17(22)19-8-10-23-11-9-19/h2-7H,8-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -3.4497  SlogP: 0.95632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608195  Sterimol/B1: 2.28195  Sterimol/B2: 3.56007  Sterimol/B3: 3.80073
  Sterimol/B4: 8.33754  Sterimol/L: 16.0029 
 
 Surface and Volume Properties
  Accessible surface: 568.878  Positive charged surface: 374.946  Negative charged surface: 193.931  Volume: 298
  Hydrophobic surface: 477.601  Hydrophilic surface: 91.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.