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IBS-ZINC05164815

 MMsINC code: MMs01927139
Type: Neutral
Formula: C16H16N6O3
SMILES:   o1cccc1CNc1nc(nc(N)c1[N+](=O)[O-])Nc1ccc(cc1)C
InChI:   InChI=1/C16H16N6O3/c1-10-4-6-11(7-5-10)19-16-20-14(17)13(22(23)24)15(21-16)18-9-12-3-2-8-25-12/h2-8H,9H2,1H3,(H4,17,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.343 g/mol  logS: -5.43328  SlogP: 3.49052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290238  Sterimol/B1: 3.05424  Sterimol/B2: 3.49088  Sterimol/B3: 3.96392
  Sterimol/B4: 5.75692  Sterimol/L: 18.5165 
 
 Surface and Volume Properties
  Accessible surface: 599.561  Positive charged surface: 327.654  Negative charged surface: 271.908  Volume: 306.375
  Hydrophobic surface: 390.42  Hydrophilic surface: 209.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.