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ASINEX-ZINC03892133

 MMsINC code: MMs00292067
Type: Neutral
Formula: C12H12N4O4
SMILES:   Oc1cc(O)ccc1\C=N/NC(=O)c1[nH]nc(O)c1C
InChI:   InChI=1/C12H12N4O4/c1-6-10(14-16-11(6)19)12(20)15-13-5-7-2-3-8(17)4-9(7)18/h2-5,17-18H,1H3,(H,15,20)(H2,14,16,19)/b13-5-

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Potential Energy
Epot(MMFF94)=95.1908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.252 g/mol  logS: -1.51299  SlogP: 0.59882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323166  Sterimol/B1: 2.56049  Sterimol/B2: 3.15971  Sterimol/B3: 3.63017
  Sterimol/B4: 5.52503  Sterimol/L: 14.0348 
 
 Surface and Volume Properties
  Accessible surface: 482.739  Positive charged surface: 289.63  Negative charged surface: 193.108  Volume: 238.625
  Hydrophobic surface: 195.266  Hydrophilic surface: 287.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs00292068
ASINEX-ZINC03892133