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NCID-ZINC01641086

 MMsINC code: MMs02283102
Type: Neutral
Formula: C9H14N2O2
SMILES:   O=C(NCNC(=O)C(C)=C)C(C)=C
InChI:   InChI=1/C9H14N2O2/c1-6(2)8(12)10-5-11-9(13)7(3)4/h1,3,5H2,2,4H3,(H,10,12)(H,11,13)

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Potential Energy
Epot(MMFF94)=-5.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -0.66754  SlogP: 0.3285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125841  Sterimol/B1: 2.31248  Sterimol/B2: 2.57597  Sterimol/B3: 4.64246
  Sterimol/B4: 4.8021  Sterimol/L: 12.9434 
 
 Surface and Volume Properties
  Accessible surface: 415.955  Positive charged surface: 242.206  Negative charged surface: 173.749  Volume: 189.625
  Hydrophobic surface: 249.295  Hydrophilic surface: 166.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.