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NCID-ZINC01625221

 MMsINC code: MMs02272036
Type: Neutral
Formula: C13H13N3O3
SMILES:   O=C1N=C(NC(=O)c2ccccc2)C=CN1CCO
InChI:   InChI=1/C13H13N3O3/c17-9-8-16-7-6-11(15-13(16)19)14-12(18)10-4-2-1-3-5-10/h1-7,17H,8-9H2,(H,14,15,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.3545  SlogP: 0.7565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277799  Sterimol/B1: 3.07908  Sterimol/B2: 3.11865  Sterimol/B3: 3.86345
  Sterimol/B4: 4.08998  Sterimol/L: 16.2391 
 
 Surface and Volume Properties
  Accessible surface: 479.435  Positive charged surface: 292.925  Negative charged surface: 186.51  Volume: 238.625
  Hydrophobic surface: 342.553  Hydrophilic surface: 136.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.