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CHEMBRIDGE-ZINC00170967

 MMsINC code: MMs00592850
Type: Neutral
Formula: C11H13N3O3
SMILES:   O=C1n2nc(cc2NC(=C1)CC(OCC)=O)C
InChI:   InChI=1/C11H13N3O3/c1-3-17-11(16)6-8-5-10(15)14-9(12-8)4-7(2)13-14/h4-5,12H,3,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.4457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -1.86086  SlogP: 1.09432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0486651  Sterimol/B1: 2.71995  Sterimol/B2: 2.86291  Sterimol/B3: 3.78313
  Sterimol/B4: 5.52259  Sterimol/L: 15.7819 
 
 Surface and Volume Properties
  Accessible surface: 467.024  Positive charged surface: 293.93  Negative charged surface: 173.094  Volume: 217.25
  Hydrophobic surface: 321.355  Hydrophilic surface: 145.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.