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ASINEX-ZINC00182954

 MMsINC code: MMs00086870
Type: Neutral
Formula: C7H8N2O4
SMILES:   O=C1NC(=O)N(C=C1)CCC(O)=O
InChI:   InChI=1/C7H8N2O4/c10-5-1-3-9(7(13)8-5)4-2-6(11)12/h1,3H,2,4H2,(H,11,12)(H,8,10,13)

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Potential Energy
Epot(MMFF94)=-23.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.151 g/mol  logS: -0.18482  SlogP: -0.4734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781497  Sterimol/B1: 2.4172  Sterimol/B2: 2.67875  Sterimol/B3: 2.99082
  Sterimol/B4: 5.14936  Sterimol/L: 12.4586 
 
 Surface and Volume Properties
  Accessible surface: 349.992  Positive charged surface: 199.359  Negative charged surface: 150.633  Volume: 153
  Hydrophobic surface: 132.697  Hydrophilic surface: 217.295
 
 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


MMs00086871
ASINEX-ZINC00182954