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CHEMBRIDGE-ZINC02442555

MMsINC code: MMs00709205

Type: Neutral
Formula: C18H17N3O3
SMILES:   O=C(NCCc1c2cc(ccc2[nH]c1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H17N3O3/c1-12-2-7-17-16(10-12)14(11-20-17)8-9-19-18(22)13-3-5-15(6-4-13)21(23)24/h2-7,10-11,20H,8-9H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -4.91443  SlogP: 3.35699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519747  Sterimol/B1: 1.969  Sterimol/B2: 3.42537  Sterimol/B3: 4.28928
  Sterimol/B4: 8.19432  Sterimol/L: 18.4319 
 
 Surface and Volume Properties
  Accessible surface: 586.829  Positive charged surface: 304.376  Negative charged surface: 277.955  Volume: 305.25
  Hydrophobic surface: 413.368  Hydrophilic surface: 173.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.