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NANOSIN-ZINC04661441

 MMsINC code: MMs02209106
Type: Neutral
Formula: C8H12N2O3
SMILES:   O=C1NC(=O)N(C=C1COC)CC
InChI:   InChI=1/C8H12N2O3/c1-3-10-4-6(5-13-2)7(11)9-8(10)12/h4H,3,5H2,1-2H3,(H,9,11,12)

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Potential Energy
Epot(MMFF94)=-11.9111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: -0.7865  SlogP: 0.0884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653376  Sterimol/B1: 2.0826  Sterimol/B2: 2.28991  Sterimol/B3: 3.40226
  Sterimol/B4: 6.38975  Sterimol/L: 10.9655 
 
 Surface and Volume Properties
  Accessible surface: 379.515  Positive charged surface: 278.678  Negative charged surface: 100.836  Volume: 171.25
  Hydrophobic surface: 236.441  Hydrophilic surface: 143.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.