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IBS-ZINC05454375

 MMsINC code: MMs01949661
Type: Neutral
Formula: C17H11N3O3
SMILES:   o1c(ccc1-c1[nH]c2c(n1)cc([N+](=O)[O-])cc2)-c1ccccc1
InChI:   InChI=1/C17H11N3O3/c21-20(22)12-6-7-13-14(10-12)19-17(18-13)16-9-8-15(23-16)11-4-2-1-3-5-11/h1-10H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.293 g/mol  logS: -7.2431  SlogP: 4.3981  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.21224e-07  Sterimol/B1: 2.09727  Sterimol/B2: 2.09833  Sterimol/B3: 3.39933
  Sterimol/B4: 5.44358  Sterimol/L: 18.6294 
 
 Surface and Volume Properties
  Accessible surface: 534.918  Positive charged surface: 252.705  Negative charged surface: 282.213  Volume: 273.375
  Hydrophobic surface: 409.441  Hydrophilic surface: 125.477
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.