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PUBCHEM-ZINC05996134

 MMsINC code: MMs03480112
Type: Neutral
Formula: C7H12N4O3
SMILES:   O=C1N(C)C(=O)N(C)C1NC(=O)NC
InChI:   InChI=1/C7H12N4O3/c1-8-6(13)9-4-5(12)11(3)7(14)10(4)2/h4H,1-3H3,(H2,8,9,13)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-35.1477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.198 g/mol  logS: 0.17698  SlogP: -1.2347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705006  Sterimol/B1: 2.66753  Sterimol/B2: 3.2245  Sterimol/B3: 3.57593
  Sterimol/B4: 4.97474  Sterimol/L: 12.7416 
 
 Surface and Volume Properties
  Accessible surface: 401.227  Positive charged surface: 319.165  Negative charged surface: 82.0614  Volume: 178.625
  Hydrophobic surface: 250.492  Hydrophilic surface: 150.735
 
 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.