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IBS-ZINC05337064

 MMsINC code: MMs01939737
Type: Neutral
Formula: C13H12N6O4
SMILES:   O=C1N(C)C(=O)N(c2nc3c(nc12)cc(C)c(N)c3[N+](=O)[O-])C
InChI:   InChI=1/C13H12N6O4/c1-5-4-6-8(10(7(5)14)19(22)23)16-11-9(15-6)12(20)18(3)13(21)17(11)2/h4H,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.277 g/mol  logS: -2.16088  SlogP: 1.07042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159346  Sterimol/B1: 2.76221  Sterimol/B2: 2.86316  Sterimol/B3: 2.86615
  Sterimol/B4: 6.8134  Sterimol/L: 14.0124 
 
 Surface and Volume Properties
  Accessible surface: 501.301  Positive charged surface: 314.837  Negative charged surface: 186.464  Volume: 259.875
  Hydrophobic surface: 265.833  Hydrophilic surface: 235.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.