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ASINEX-ZINC01631665

 MMsINC code: MMs00255511
Type: Neutral
Formula: C8H12N2O4
SMILES:   O=C1NC(=O)NC=C1COCCCO
InChI:   InChI=1/C8H12N2O4/c11-2-1-3-14-5-6-4-9-8(13)10-7(6)12/h4,11H,1-3,5H2,(H2,9,10,12,13)

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Potential Energy
Epot(MMFF94)=-15.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: -0.56451  SlogP: -0.8913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214355  Sterimol/B1: 2.37507  Sterimol/B2: 2.37601  Sterimol/B3: 2.86772
  Sterimol/B4: 5.08292  Sterimol/L: 14.5861 
 
 Surface and Volume Properties
  Accessible surface: 402.843  Positive charged surface: 279.342  Negative charged surface: 123.5  Volume: 176.125
  Hydrophobic surface: 189.653  Hydrophilic surface: 213.19
 
 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: no related molecules available.