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CHEMBLOCK-ZINC00528528

 MMsINC code: MMs00505141
Type: Neutral
Formula: C11H12N4O3
SMILES:   O(c1ccc(cc1)CC)c1nc([N+](=O)[O-])nn1C
InChI:   InChI=1/C11H12N4O3/c1-3-8-4-6-9(7-5-8)18-11-12-10(15(16)17)13-14(11)2/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.242 g/mol  logS: -4.64295  SlogP: 2.43717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330016  Sterimol/B1: 2.12454  Sterimol/B2: 3.51579  Sterimol/B3: 4.78485
  Sterimol/B4: 5.14895  Sterimol/L: 13.948 
 
 Surface and Volume Properties
  Accessible surface: 471.198  Positive charged surface: 274.411  Negative charged surface: 196.787  Volume: 221
  Hydrophobic surface: 309.576  Hydrophilic surface: 161.622
 
 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.