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PUBCHEM-ZINC05829767

 MMsINC code: MMs03404752
Type: Neutral
Formula: C11H13N7O
SMILES:   O=C(Nc1ccc(N=Nc2c(n[nH]c2N)N)cc1)C
InChI:   InChI=1/C11H13N7O/c1-6(19)14-7-2-4-8(5-3-7)15-16-9-10(12)17-18-11(9)13/h2-5H,1H3,(H,14,19)(H5,12,13,17,18)/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.273 g/mol  logS: -1.98745  SlogP: 1.9479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00689975  Sterimol/B1: 2.54342  Sterimol/B2: 2.55091  Sterimol/B3: 3.72589
  Sterimol/B4: 5.2014  Sterimol/L: 15.992 
 
 Surface and Volume Properties
  Accessible surface: 487.546  Positive charged surface: 306.416  Negative charged surface: 181.129  Volume: 234.5
  Hydrophobic surface: 252.778  Hydrophilic surface: 234.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.