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NCID-ZINC01632136

 MMsINC code: MMs02276823
Type: Neutral
Formula: C6H12N4O3
SMILES:   O=C(NC)CN(CC(=O)N)C(=O)N
InChI:   InChI=1/C6H12N4O3/c1-9-5(12)3-10(6(8)13)2-4(7)11/h2-3H2,1H3,(H2,7,11)(H2,8,13)(H,9,12)

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Potential Energy
Epot(MMFF94)=10.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.187 g/mol  logS: -0.05546  SlogP: -2.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112838  Sterimol/B1: 2.45868  Sterimol/B2: 2.75338  Sterimol/B3: 3.42898
  Sterimol/B4: 5.9514  Sterimol/L: 12.0587 
 
 Surface and Volume Properties
  Accessible surface: 381.979  Positive charged surface: 287.495  Negative charged surface: 94.484  Volume: 168.5
  Hydrophobic surface: 138.292  Hydrophilic surface: 243.687
 
 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.