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IFLAB-ZINC02581679

 MMsINC code: MMs01992570
Type: Neutral
Formula: C15H15N7O3
SMILES:   O=C1N(\N=C\c2ccccc2[N+](=O)[O-])c2n(N=C1C(C)(C)C)cnn2
InChI:   InChI=1/C15H15N7O3/c1-15(2,3)12-13(23)21(14-18-16-9-20(14)19-12)17-8-10-6-4-5-7-11(10)22(24)25/h4-9H,1-3H3/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.331 g/mol  logS: -4.67215  SlogP: 1.8172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328105  Sterimol/B1: 3.5301  Sterimol/B2: 3.71232  Sterimol/B3: 5.25885
  Sterimol/B4: 5.53056  Sterimol/L: 15.8665 
 
 Surface and Volume Properties
  Accessible surface: 556.102  Positive charged surface: 317.077  Negative charged surface: 239.025  Volume: 295
  Hydrophobic surface: 344.421  Hydrophilic surface: 211.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.