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PUBCHEM-ZINC05996124

 MMsINC code: MMs03480102
Type: Neutral
Formula: C7H12N4O3
SMILES:   O=C1N(C)C(=O)NC1N(C(=O)NC)C
InChI:   InChI=1/C7H12N4O3/c1-8-6(13)10(2)4-5(12)11(3)7(14)9-4/h4H,1-3H3,(H,8,13)(H,9,14)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-28.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.198 g/mol  logS: 0.17698  SlogP: -1.2347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119123  Sterimol/B1: 3.32834  Sterimol/B2: 3.35603  Sterimol/B3: 3.39324
  Sterimol/B4: 3.92585  Sterimol/L: 12.3622 
 
 Surface and Volume Properties
  Accessible surface: 388.246  Positive charged surface: 301.685  Negative charged surface: 86.5607  Volume: 176.625
  Hydrophobic surface: 236.044  Hydrophilic surface: 152.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.