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CHEMBRIDGE-ZINC00443252

 MMsINC code: MMs00616683
Type: Neutral
Formula: C16H13N3O4
SMILES:   o1nc(nc1-c1ccc([N+](=O)[O-])cc1)Cc1ccc(OC)cc1
InChI:   InChI=1/C16H13N3O4/c1-22-14-8-2-11(3-9-14)10-15-17-16(23-18-15)12-4-6-13(7-5-12)19(20)21/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.181 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: 0.0669834  Sterimol/B1: 2.02121  Sterimol/B2: 2.71107  Sterimol/B3: 4.43776
  Sterimol/B4: 7.14838  Sterimol/L: 17.1076 
 
 Surface and Volume Properties
  Accessible surface: 553.118  Positive charged surface: 297.086  Negative charged surface: 256.032  Volume: 279.875
  Hydrophobic surface: 413.268  Hydrophilic surface: 139.85
 
 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.