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CHEMBLOCK-ZINC04727725

 MMsINC code: MMs00574741
Type: Neutral
Formula: C16H14N4O3
SMILES:   O(CC(O)=O)c1ccc(cc1)-c1nn(nn1)Cc1ccccc1
InChI:   InChI=1/C16H14N4O3/c21-15(22)11-23-14-8-6-13(7-9-14)16-17-19-20(18-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=81.2738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.313 g/mol  logS: -3.72925  SlogP: 2.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458116  Sterimol/B1: 2.18169  Sterimol/B2: 3.08174  Sterimol/B3: 5.12558
  Sterimol/B4: 6.17901  Sterimol/L: 18.189 
 
 Surface and Volume Properties
  Accessible surface: 571.547  Positive charged surface: 313.65  Negative charged surface: 257.898  Volume: 283.75
  Hydrophobic surface: 389.187  Hydrophilic surface: 182.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00574742
CHEMBLOCK-ZINC04727725