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CHEMDIV-ZINC00211481

 MMsINC code: MMs00840446
Type: Neutral
Formula: C16H19N3O2
SMILES:   Oc1nnc(c2c1cccc2)C(=O)NC1CCCCCC1
InChI:   InChI=1/C16H19N3O2/c20-15-13-10-6-5-9-12(13)14(18-19-15)16(21)17-11-7-3-1-2-4-8-11/h5-6,9-11H,1-4,7-8H2,(H,17,21)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -4.23216  SlogP: 2.788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472481  Sterimol/B1: 2.53668  Sterimol/B2: 2.99333  Sterimol/B3: 3.91575
  Sterimol/B4: 6.60951  Sterimol/L: 15.3624 
 
 Surface and Volume Properties
  Accessible surface: 512.485  Positive charged surface: 320.825  Negative charged surface: 180.588  Volume: 273
  Hydrophobic surface: 379.461  Hydrophilic surface: 133.024
 
 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.