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PUBCHEM-ZINC00556421

MMsINC code: MMs02702024

Type: Neutral
Formula: C17H13N3O3
SMILES:   O=C(Nc1c2ncccc2ccc1)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C17H13N3O3/c1-11-7-8-13(10-15(11)20(22)23)17(21)19-14-6-2-4-12-5-3-9-18-16(12)14/h2-10H,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.309 g/mol  logS: -4.89411  SlogP: 3.70372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187907  Sterimol/B1: 2.48422  Sterimol/B2: 3.33259  Sterimol/B3: 3.7775
  Sterimol/B4: 6.14125  Sterimol/L: 15.8758 
 
 Surface and Volume Properties
  Accessible surface: 532.745  Positive charged surface: 276.596  Negative charged surface: 250.488  Volume: 278.125
  Hydrophobic surface: 407.916  Hydrophilic surface: 124.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.