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CHEMBRIDGE-ZINC00087952

 MMsINC code: MMs00587108
Type: Neutral
Formula: C16H13N3O4
SMILES:   o1nc(nc1-c1cc(C)c([N+](=O)[O-])cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C16H13N3O4/c1-10-9-12(5-8-14(10)19(20)21)16-17-15(18-23-16)11-3-6-13(22-2)7-4-11/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.297 g/mol  logS: -7.03865  SlogP: 3.62882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00481159  Sterimol/B1: 2.40395  Sterimol/B2: 2.50567  Sterimol/B3: 3.08788
  Sterimol/B4: 5.69348  Sterimol/L: 18.6209 
 
 Surface and Volume Properties
  Accessible surface: 542.848  Positive charged surface: 291.292  Negative charged surface: 251.556  Volume: 275.375
  Hydrophobic surface: 410.113  Hydrophilic surface: 132.735
 
 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.