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ASINEX-ZINC00289924

 MMsINC code: MMs00110185
Type: Neutral
Formula: C16H13N3O4
SMILES:   o1nc(nc1-c1cc(OC)ccc1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H13N3O4/c1-22-14-4-2-3-12(10-14)16-17-15(18-23-16)9-11-5-7-13(8-6-11)19(20)21/h2-8,10H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.297 g/mol  logS: -5.82727  SlogP: 3.24417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835447  Sterimol/B1: 2.82354  Sterimol/B2: 4.56634  Sterimol/B3: 4.59919
  Sterimol/B4: 5.07665  Sterimol/L: 17.2918 
 
 Surface and Volume Properties
  Accessible surface: 549.861  Positive charged surface: 294.458  Negative charged surface: 255.403  Volume: 278
  Hydrophobic surface: 411.421  Hydrophilic surface: 138.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.