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PUBCHEM-ZINC06424120

 MMsINC code: MMs03724068
Type: Neutral
Formula: C20H14N4O4
SMILES:   Oc1c(cccc1[N+](=O)[O-])\C=N\c1cc(-c2[nH]c3c(n2)cccc3)c(O)cc1
InChI:   InChI=1/C20H14N4O4/c25-18-9-8-13(21-11-12-4-3-7-17(19(12)26)24(27)28)10-14(18)20-22-15-5-1-2-6-16(15)23-20/h1-11,25-26H,(H,22,23)/b21-11+

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Potential Energy
Epot(MMFF94)=105.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.356 g/mol  logS: -6.48131  SlogP: 4.2999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236266  Sterimol/B1: 2.87877  Sterimol/B2: 3.60566  Sterimol/B3: 3.93145
  Sterimol/B4: 7.25898  Sterimol/L: 18.7458 
 
 Surface and Volume Properties
  Accessible surface: 622.498  Positive charged surface: 327.336  Negative charged surface: 295.162  Volume: 331.5
  Hydrophobic surface: 438.798  Hydrophilic surface: 183.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.