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PUBCHEM-ZINC01443579

 MMsINC code: MMs02806228
Type: Neutral
Formula: C13H12N6O3
SMILES:   O(CCn1c2ncnc(N)c2nc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H12N6O3/c14-12-11-13(16-7-15-12)18(8-17-11)5-6-22-10-3-1-9(2-4-10)19(20)21/h1-4,7-8H,5-6H2,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.278 g/mol  logS: -4.03304  SlogP: 1.6621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714055  Sterimol/B1: 3.75656  Sterimol/B2: 3.9338  Sterimol/B3: 4.09301
  Sterimol/B4: 4.86039  Sterimol/L: 17.1151 
 
 Surface and Volume Properties
  Accessible surface: 530.489  Positive charged surface: 332.105  Negative charged surface: 198.384  Volume: 259.375
  Hydrophobic surface: 283.141  Hydrophilic surface: 247.348
 
 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.