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PUBCHEM-ZINC04102235

 MMsINC code: MMs03091730
Type: Neutral
Formula: C8H12N2O2
SMILES:   O=C1NC(=C)C(=O)NC1C(C)C
InChI:   InChI=1/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=50.5665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -1.37705  SlogP: -0.2293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.271045  Sterimol/B1: 3.42251  Sterimol/B2: 3.60256  Sterimol/B3: 3.78967
  Sterimol/B4: 4.89881  Sterimol/L: 10.1221 
 
 Surface and Volume Properties
  Accessible surface: 342.969  Positive charged surface: 205.31  Negative charged surface: 137.658  Volume: 161.75
  Hydrophobic surface: 150.721  Hydrophilic surface: 192.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.