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BACHEM-ZINC04529319

 MMsINC code: MMs00484740
Type: Ionized
Formula: C6H15N2O+
SMILES:   O=C(N)C([NH3+])CC(C)C
InChI:   InChI=1/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=15.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.199 g/mol  logS: -1.09549  SlogP: -0.8717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231618  Sterimol/B1: 2.03885  Sterimol/B2: 3.37678  Sterimol/B3: 3.78529
  Sterimol/B4: 4.69764  Sterimol/L: 10.0699 
 
 Surface and Volume Properties
  Accessible surface: 333.507  Positive charged surface: 255.236  Negative charged surface: 78.2705  Volume: 146
  Hydrophobic surface: 140.372  Hydrophilic surface: 193.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00484739
BACHEM-ZINC04529319