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MAYBRIDGE-ZINC00056958

 MMsINC code: MMs02126681
Type: Neutral
Formula: C9H14N4O4
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1NC(OCC)=O
InChI:   InChI=1/C9H14N4O4/c1-4-17-8(15)11-5-6(10)12(2)9(16)13(3)7(5)14/h4,10H2,1-3H3,(H,11,15)

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Potential Energy
Epot(MMFF94)=19.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.235 g/mol  logS: -0.88934  SlogP: -0.6159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039803  Sterimol/B1: 2.80065  Sterimol/B2: 3.03876  Sterimol/B3: 4.32908
  Sterimol/B4: 5.13199  Sterimol/L: 13.7614 
 
 Surface and Volume Properties
  Accessible surface: 454.272  Positive charged surface: 351.492  Negative charged surface: 102.78  Volume: 211.75
  Hydrophobic surface: 257.066  Hydrophilic surface: 197.206
 
 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.