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ASINEX-ZINC03833055

 MMsINC code: MMs00290415
Type: Neutral
Formula: C11H12N4O3
SMILES:   O(C)c1ccc(Nc2[nH]nc(C)c2[N+](=O)[O-])cc1
InChI:   InChI=1/C11H12N4O3/c1-7-10(15(16)17)11(14-13-7)12-8-3-5-9(18-2)6-4-8/h3-6H,1-2H3,(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.242 g/mol  logS: -2.9065  SlogP: 2.37852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299853  Sterimol/B1: 2.36064  Sterimol/B2: 2.38817  Sterimol/B3: 3.80718
  Sterimol/B4: 5.68881  Sterimol/L: 14.7869 
 
 Surface and Volume Properties
  Accessible surface: 456.572  Positive charged surface: 253.461  Negative charged surface: 203.111  Volume: 221.125
  Hydrophobic surface: 314.306  Hydrophilic surface: 142.266
 
 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.