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PUBCHEM-ZINC06130481

 MMsINC code: MMs03551279
Type: Neutral
Formula: C10H13N3O3
SMILES:   O=C1NC(=O)NC(C)=C1\C=C/C(=O)N(C)C
InChI:   InChI=1/C10H13N3O3/c1-6-7(4-5-8(14)13(2)3)9(15)12-10(16)11-6/h4-5H,1-3H3,(H2,11,12,15,16)/b5-4-

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Potential Energy
Epot(MMFF94)=26.1177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.232 g/mol  logS: -1.3012  SlogP: -0.2558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150818  Sterimol/B1: 2.14049  Sterimol/B2: 2.4836  Sterimol/B3: 4.73228
  Sterimol/B4: 6.10969  Sterimol/L: 11.8267 
 
 Surface and Volume Properties
  Accessible surface: 420.904  Positive charged surface: 304.947  Negative charged surface: 115.957  Volume: 204.25
  Hydrophobic surface: 269.328  Hydrophilic surface: 151.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.