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PUBCHEM-ZINC05116529

 MMsINC code: MMs03204258
Type: Neutral
Formula: C12H12N4O3
SMILES:   O(C)c1ccc(\N=C\c2ncc([N+](=O)[O-])n2C)cc1
InChI:   InChI=1/C12H12N4O3/c1-15-11(14-8-12(15)16(17)18)7-13-9-3-5-10(19-2)6-4-9/h3-8H,1-2H3/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.253 g/mol  logS: -2.79154  SlogP: 2.4467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024052  Sterimol/B1: 2.09557  Sterimol/B2: 2.57517  Sterimol/B3: 3.32002
  Sterimol/B4: 6.0479  Sterimol/L: 17.0515 
 
 Surface and Volume Properties
  Accessible surface: 485.919  Positive charged surface: 307.697  Negative charged surface: 178.222  Volume: 234.25
  Hydrophobic surface: 364.11  Hydrophilic surface: 121.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.