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PUBCHEM-ZINC04237673

 MMsINC code: MMs03105524
Type: Neutral
Formula: C11H12N4O3
SMILES:   O(CC)c1ccc([N+](=O)[O-])cc1-c1n[nH]c(N)c1
InChI:   InChI=1/C11H12N4O3/c1-2-18-10-4-3-7(15(16)17)5-8(10)9-6-11(12)14-13-9/h3-6H,2H2,1H3,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.242 g/mol  logS: -3.41606  SlogP: 1.9658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143049  Sterimol/B1: 1.969  Sterimol/B2: 2.37735  Sterimol/B3: 2.37919
  Sterimol/B4: 10.1737  Sterimol/L: 11.7694 
 
 Surface and Volume Properties
  Accessible surface: 460.364  Positive charged surface: 263.693  Negative charged surface: 196.671  Volume: 221.25
  Hydrophobic surface: 236.562  Hydrophilic surface: 223.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.