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IBS-ZINC00053445

 MMsINC code: MMs01728869
Type: Neutral
Formula: C9H18N4O2
SMILES:   O=C1NC(CC(NC(=O)N(C)C)N1C)C
InChI:   InChI=1/C9H18N4O2/c1-6-5-7(11-8(14)12(2)3)13(4)9(15)10-6/h6-7H,5H2,1-4H3,(H,10,15)(H,11,14)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=-39.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.269 g/mol  logS: 0.03531  SlogP: 0.0173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150825  Sterimol/B1: 2.2652  Sterimol/B2: 2.99964  Sterimol/B3: 3.77411
  Sterimol/B4: 7.10268  Sterimol/L: 12.0109 
 
 Surface and Volume Properties
  Accessible surface: 432.945  Positive charged surface: 358.658  Negative charged surface: 74.2867  Volume: 209.875
  Hydrophobic surface: 321.244  Hydrophilic surface: 111.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.