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ASINEX-ZINC00079036

 MMsINC code: MMs00070772
Type: Neutral
Formula: C16H13N3O3
SMILES:   Oc1ccc(cc1-c1n[nH]c(c1)-c1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C16H13N3O3/c1-10-6-7-16(20)12(8-10)14-9-13(17-18-14)11-4-2-3-5-15(11)19(21)22/h2-9,20H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -5.51348  SlogP: 3.66592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300513  Sterimol/B1: 2.50106  Sterimol/B2: 3.45702  Sterimol/B3: 3.54544
  Sterimol/B4: 5.52326  Sterimol/L: 16.1179 
 
 Surface and Volume Properties
  Accessible surface: 513.875  Positive charged surface: 266.697  Negative charged surface: 247.178  Volume: 267.25
  Hydrophobic surface: 366.017  Hydrophilic surface: 147.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.