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IBS-ZINC00519573

 MMsINC code: MMs01744343
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-72.2711 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: 0.0922597  Sterimol/B1: 2.5226  Sterimol/B2: 2.62117  Sterimol/B3: 3.44283
  Sterimol/B4: 6.02529  Sterimol/L: 11.6877 
 
 Surface and Volume Properties
  Accessible surface: 362.73  Positive charged surface: 257.085  Negative charged surface: 105.645  Volume: 154.375
  Hydrophobic surface: 114.029  Hydrophilic surface: 248.701
 
 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.