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CHEMDIV-ZINC00205995

 MMsINC code: MMs00839646
Type: Neutral
Formula: C11H14N4O3
SMILES:   o1c2nc(nc(NCC(OCC)=O)c2nc1C)C
InChI:   InChI=1/C11H14N4O3/c1-4-17-8(16)5-12-10-9-11(14-6(2)13-10)18-7(3)15-9/h4-5H2,1-3H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=44.8708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.258 g/mol  logS: -2.50993  SlogP: 1.20964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0169726  Sterimol/B1: 2.37496  Sterimol/B2: 2.51283  Sterimol/B3: 4.8883
  Sterimol/B4: 6.04376  Sterimol/L: 15.7625 
 
 Surface and Volume Properties
  Accessible surface: 501.16  Positive charged surface: 354.686  Negative charged surface: 146.474  Volume: 230.625
  Hydrophobic surface: 316.211  Hydrophilic surface: 184.949
 
 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.