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BACHEM-ZINC02579081

 MMsINC code: MMs00484551
Type: Neutral
Formula: C9H19N3O2
SMILES:   O=C(NC(C(=O)N)C)C(N)CC(C)C
InChI:   InChI=1/C9H19N3O2/c1-5(2)4-7(10)9(14)12-6(3)8(11)13/h5-7H,4,10H2,1-3H3,(H2,11,13)(H,12,14)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.27 g/mol  logS: -1.61966  SlogP: -0.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981218  Sterimol/B1: 2.52463  Sterimol/B2: 2.79404  Sterimol/B3: 4.3489
  Sterimol/B4: 5.47996  Sterimol/L: 13.0112 
 
 Surface and Volume Properties
  Accessible surface: 434.336  Positive charged surface: 299.99  Negative charged surface: 134.346  Volume: 207.5
  Hydrophobic surface: 192.797  Hydrophilic surface: 241.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00484552
BACHEM-ZINC02579081