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ASINEX-ZINC02573091

 MMsINC code: MMs00275135
Type: Neutral
Formula: C9H8N2O4
SMILES:   O=C1C=C(N2C(=C1)C(=O)NCC2)C(O)=O
InChI:   InChI=1/C9H8N2O4/c12-5-3-6-8(13)10-1-2-11(6)7(4-5)9(14)15/h3-4H,1-2H2,(H,10,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=52.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.173 g/mol  logS: -1.42861  SlogP: -1.1467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733975  Sterimol/B1: 2.73465  Sterimol/B2: 2.86951  Sterimol/B3: 3.15787
  Sterimol/B4: 6.81607  Sterimol/L: 9.98818 
 
 Surface and Volume Properties
  Accessible surface: 362.243  Positive charged surface: 221.152  Negative charged surface: 141.091  Volume: 169
  Hydrophobic surface: 147.736  Hydrophilic surface: 214.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00275136
ASINEX-ZINC02573091