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PUBCHEM-ZINC01997222

 MMsINC code: MMs02839935
Type: Neutral
Formula: C11H18N4O3
SMILES:   O=C1N(C)C(=O)N(C)C(C)=C1NC(=O)CN(C)C
InChI:   InChI=1/C11H18N4O3/c1-7-9(12-8(16)6-13(2)3)10(17)15(5)11(18)14(7)4/h6H2,1-5H3,(H,12,16)

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Potential Energy
Epot(MMFF94)=70.9028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.29 g/mol  logS: -0.64324  SlogP: -0.5805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445267  Sterimol/B1: 1.98676  Sterimol/B2: 2.78609  Sterimol/B3: 2.81835
  Sterimol/B4: 7.64682  Sterimol/L: 13.7776 
 
 Surface and Volume Properties
  Accessible surface: 477.662  Positive charged surface: 394.851  Negative charged surface: 82.8111  Volume: 242.375
  Hydrophobic surface: 378.756  Hydrophilic surface: 98.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.