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CHEMBRIDGE-ZINC04842689

 MMsINC code: MMs00800033
Type: Neutral
Formula: C12H13N3O3
SMILES:   O(CCCn1ccnc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H13N3O3/c16-15(17)11-3-1-4-12(9-11)18-8-2-6-14-7-5-13-10-14/h1,3-5,7,9-10H,2,6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.254 g/mol  logS: -2.71983  SlogP: 2.5268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382173  Sterimol/B1: 2.54183  Sterimol/B2: 3.37643  Sterimol/B3: 3.83387
  Sterimol/B4: 6.24128  Sterimol/L: 16.6903 
 
 Surface and Volume Properties
  Accessible surface: 482.421  Positive charged surface: 291.23  Negative charged surface: 191.191  Volume: 229.875
  Hydrophobic surface: 357.61  Hydrophilic surface: 124.811
 
 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.