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ASINEX-ZINC04587516

 MMsINC code: MMs00353871
Type: Neutral
Formula: C8H12N2O2
SMILES:   O=C1NC(CC1)C1NC(=O)CC1
InChI:   InChI=1/C8H12N2O2/c11-7-3-1-5(9-7)6-2-4-8(12)10-6/h5-6H,1-4H2,(H,9,11)(H,10,12)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=19.8071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -0.40074  SlogP: -0.4564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336503  Sterimol/B1: 2.37483  Sterimol/B2: 3.14125  Sterimol/B3: 3.5621
  Sterimol/B4: 4.93805  Sterimol/L: 9.59896 
 
 Surface and Volume Properties
  Accessible surface: 332.68  Positive charged surface: 211.955  Negative charged surface: 120.725  Volume: 157.25
  Hydrophobic surface: 204.973  Hydrophilic surface: 127.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.