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ASINEX-ZINC04828881

 MMsINC code: MMs00375116
Type: Neutral
Formula: C11H12N4O3
SMILES:   o1nc2c(n1)ccc(N1CCCCC1)c2[N+](=O)[O-]
InChI:   InChI=1/C11H12N4O3/c16-15(17)11-9(14-6-2-1-3-7-14)5-4-8-10(11)13-18-12-8/h4-5H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.242 g/mol  logS: -3.31132  SlogP: 2.1213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153441  Sterimol/B1: 2.53308  Sterimol/B2: 3.5758  Sterimol/B3: 3.66268
  Sterimol/B4: 6.58191  Sterimol/L: 12.7878 
 
 Surface and Volume Properties
  Accessible surface: 420.293  Positive charged surface: 238.985  Negative charged surface: 181.308  Volume: 213.5
  Hydrophobic surface: 240.267  Hydrophilic surface: 180.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.