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NCID-ZINC01576281

 MMsINC code: MMs02234866
Type: Neutral
Formula: C9H19N3O2
SMILES:   O=C(NC(C(C)C)C(=O)N)C(N)CC
InChI:   InChI=1/C9H19N3O2/c1-4-6(10)9(14)12-7(5(2)3)8(11)13/h5-7H,4,10H2,1-3H3,(H2,11,13)(H,12,14)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=48.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.27 g/mol  logS: -0.99276  SlogP: -0.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191832  Sterimol/B1: 2.39616  Sterimol/B2: 3.65209  Sterimol/B3: 4.25994
  Sterimol/B4: 4.68281  Sterimol/L: 12.0039 
 
 Surface and Volume Properties
  Accessible surface: 414.787  Positive charged surface: 287.941  Negative charged surface: 126.846  Volume: 208
  Hydrophobic surface: 181.151  Hydrophilic surface: 233.636
 
 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


MMs02234867
NCID-ZINC01576281