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IBS-ZINC02242550

 MMsINC code: MMs01813877
Type: Neutral
Formula: C14H10N4O4
SMILES:   O=C1NC(=O)/C(=N/Nc2ccccc2C(O)=O)/C(C)=C1C#N
InChI:   InChI=1/C14H10N4O4/c1-7-9(6-15)12(19)16-13(20)11(7)18-17-10-5-3-2-4-8(10)14(21)22/h2-5,17H,1H3,(H,21,22)(H,16,19,20)/b18-11+

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Potential Energy
Epot(MMFF94)=90.5788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.258 g/mol  logS: -3.12566  SlogP: 0.649184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496625  Sterimol/B1: 2.48497  Sterimol/B2: 3.59997  Sterimol/B3: 3.63743
  Sterimol/B4: 6.09471  Sterimol/L: 14.3377 
 
 Surface and Volume Properties
  Accessible surface: 486.19  Positive charged surface: 247.062  Negative charged surface: 239.128  Volume: 254.875
  Hydrophobic surface: 202.356  Hydrophilic surface: 283.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01813878
IBS-ZINC02242550