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CHEMBRIDGE-ZINC04723223

 MMsINC code: MMs00779745
Type: Neutral
Formula: C18H19N3O3
SMILES:   o1nc(nc1C12CC3CC(C1)CC(C2)C3)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H19N3O3/c22-21(23)15-3-1-2-14(7-15)16-19-17(24-20-16)18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13H,4-6,8-10H2/t11-,12+,13-,18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.368 g/mol  logS: -7.52494  SlogP: 4.1126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642589  Sterimol/B1: 2.55029  Sterimol/B2: 3.62453  Sterimol/B3: 3.625
  Sterimol/B4: 6.18851  Sterimol/L: 16.64 
 
 Surface and Volume Properties
  Accessible surface: 539.2  Positive charged surface: 317.279  Negative charged surface: 221.921  Volume: 293.75
  Hydrophobic surface: 419.94  Hydrophilic surface: 119.26
 
 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.