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PUBCHEM-ZINC03716136

 MMsINC code: MMs03055405
Type: Neutral
Formula: C10H10N4O3
SMILES:   O(C)c1ccc([N+](=O)[O-])cc1-c1[nH]nc(N)c1
InChI:   InChI=1/C10H10N4O3/c1-17-9-3-2-6(14(15)16)4-7(9)8-5-10(11)13-12-8/h2-5H,1H3,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.215 g/mol  logS: -3.08885  SlogP: 1.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390474  Sterimol/B1: 2.41469  Sterimol/B2: 2.45699  Sterimol/B3: 3.17973
  Sterimol/B4: 9.04592  Sterimol/L: 12.369 
 
 Surface and Volume Properties
  Accessible surface: 431.237  Positive charged surface: 255.245  Negative charged surface: 175.992  Volume: 202
  Hydrophobic surface: 208.288  Hydrophilic surface: 222.949
 
 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.