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NCID-ZINC01696282

 MMsINC code: MMs02327059
Type: Neutral
Formula: C8H12N4O4
SMILES:   O=C1NC(=O)N(C)C(N)=C1NC(OCC)=O
InChI:   InChI=1/C8H12N4O4/c1-3-16-8(15)10-4-5(9)12(2)7(14)11-6(4)13/h3,9H2,1-2H3,(H,10,15)(H,11,13,14)

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Potential Energy
Epot(MMFF94)=11.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -0.99533  SlogP: -0.9581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375864  Sterimol/B1: 2.7999  Sterimol/B2: 3.03541  Sterimol/B3: 3.50587
  Sterimol/B4: 4.7646  Sterimol/L: 13.8768 
 
 Surface and Volume Properties
  Accessible surface: 422.024  Positive charged surface: 303.066  Negative charged surface: 118.958  Volume: 194.625
  Hydrophobic surface: 180.593  Hydrophilic surface: 241.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.