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PUBCHEM-ZINC06446731

 MMsINC code: MMs03738587
Type: Neutral
Formula: C27H19N3O3
SMILES:   O(c1ccc(cc1)-c1[nH]c(nc1-c1ccccc1)-c1cc([N+](=O)[O-])ccc1)c1
ccccc1
InChI:   InChI=1/C27H19N3O3/c31-30(32)22-11-7-10-21(18-22)27-28-25(19-8-3-1-4-9-19)26(29-27)20-14-16-24(17-15-20)33-23-12-5-2-6-13-23/h1-18H,(H,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.467 g/mol  logS: -10.0381  SlogP: 7.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277566  Sterimol/B1: 2.54099  Sterimol/B2: 2.95473  Sterimol/B3: 3.45584
  Sterimol/B4: 11.7688  Sterimol/L: 20.694 
 
 Surface and Volume Properties
  Accessible surface: 722.696  Positive charged surface: 362.932  Negative charged surface: 359.763  Volume: 410.25
  Hydrophobic surface: 617.667  Hydrophilic surface: 105.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.