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CHEMDIV-ZINC03912711

 MMsINC code: MMs00921173
Type: Neutral
Formula: C12H10N4O4
SMILES:   O(c1ncnc(N)c1[N+](=O)[O-])c1ccc(cc1)C(=O)C
InChI:   InChI=1/C12H10N4O4/c1-7(17)8-2-4-9(5-3-8)20-12-10(16(18)19)11(13)14-6-15-12/h2-6H,1H3,(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.236 g/mol  logS: -3.51635  SlogP: 1.9619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710634  Sterimol/B1: 2.48252  Sterimol/B2: 4.2047  Sterimol/B3: 4.35829
  Sterimol/B4: 4.49594  Sterimol/L: 15.3082 
 
 Surface and Volume Properties
  Accessible surface: 482.265  Positive charged surface: 261.715  Negative charged surface: 220.55  Volume: 231.25
  Hydrophobic surface: 237.857  Hydrophilic surface: 244.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.