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NCID-ZINC01735209

 MMsINC code: MMs02357315
Type: Neutral
Formula: C12H17N3O4
SMILES:   O=C1NC(=O)NC(C)=C1\C=C\C(=O)NC(CO)(C)C
InChI:   InChI=1/C12H17N3O4/c1-7-8(10(18)14-11(19)13-7)4-5-9(17)15-12(2,3)6-16/h4-5,16H,6H2,1-3H3,(H,15,17)(H2,13,14,18,19)/b5-4+

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Potential Energy
Epot(MMFF94)=38.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -1.85907  SlogP: -0.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418568  Sterimol/B1: 1.969  Sterimol/B2: 3.61294  Sterimol/B3: 3.63388
  Sterimol/B4: 6.51438  Sterimol/L: 15.8978 
 
 Surface and Volume Properties
  Accessible surface: 486.147  Positive charged surface: 312.766  Negative charged surface: 173.381  Volume: 244.375
  Hydrophobic surface: 234.544  Hydrophilic surface: 251.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.