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ASINEX-ZINC00351996

 MMsINC code: MMs00122845
Type: Neutral
Formula: C10H8N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)c2c1c(N)ccc2
InChI:   InChI=1/C10H8N2O4/c11-6-3-1-2-5-8(6)10(16)12(9(5)15)4-7(13)14/h1-3H,4,11H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=33.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.184 g/mol  logS: -1.65145  SlogP: -0.0506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587958  Sterimol/B1: 3.05119  Sterimol/B2: 3.10688  Sterimol/B3: 3.12701
  Sterimol/B4: 5.52848  Sterimol/L: 12.3138 
 
 Surface and Volume Properties
  Accessible surface: 394.161  Positive charged surface: 229.345  Negative charged surface: 164.816  Volume: 184.125
  Hydrophobic surface: 168.323  Hydrophilic surface: 225.838
 
 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


MMs00122846
ASINEX-ZINC00351996