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IBS-ZINC00519572

 MMsINC code: MMs01744342
Type: Neutral
Formula: C6H12N4O2
SMILES:   O=C1NC(CC(N1)NC(=O)N)C
InChI:   InChI=1/C6H12N4O2/c1-3-2-4(9-5(7)11)10-6(12)8-3/h3-4H,2H2,1H3,(H3,7,9,11)(H2,8,10,12)/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=-70.0097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.188 g/mol  logS: -0.28266  SlogP: -0.9278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17927  Sterimol/B1: 2.47226  Sterimol/B2: 2.7748  Sterimol/B3: 3.29822
  Sterimol/B4: 5.97098  Sterimol/L: 10.723 
 
 Surface and Volume Properties
  Accessible surface: 356.687  Positive charged surface: 249.94  Negative charged surface: 106.747  Volume: 153.875
  Hydrophobic surface: 114.046  Hydrophilic surface: 242.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.