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NCID-ZINC01748108

 MMsINC code: MMs02361386
Type: Neutral
Formula: C9H12N2O2
SMILES:   O=C1NC(=O)N(C=C1C)CCC=C
InChI:   InChI=1/C9H12N2O2/c1-3-4-5-11-6-7(2)8(12)10-9(11)13/h3,6H,1,4-5H2,2H3,(H,10,12,13)

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Potential Energy
Epot(MMFF94)=-4.86014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -1.01561  SlogP: 1.0181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599483  Sterimol/B1: 2.36238  Sterimol/B2: 2.67374  Sterimol/B3: 2.95837
  Sterimol/B4: 6.17248  Sterimol/L: 12.4424 
 
 Surface and Volume Properties
  Accessible surface: 387.887  Positive charged surface: 232.881  Negative charged surface: 155.006  Volume: 176.75
  Hydrophobic surface: 222.596  Hydrophilic surface: 165.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.