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PUBCHEM-ZINC05828683

 MMsINC code: MMs03404111
Type: Ionized
Formula: C4H12N3O+
SMILES:   O=C(N)C(N)CC[NH3+]
InChI:   InChI=1/C4H11N3O/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H2,7,8)/p+1/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=10.2396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.16 g/mol  logS: 0.5708  SlogP: -2.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14147  Sterimol/B1: 2.69674  Sterimol/B2: 2.77477  Sterimol/B3: 3.14231
  Sterimol/B4: 3.96851  Sterimol/L: 9.885 
 
 Surface and Volume Properties
  Accessible surface: 308.172  Positive charged surface: 252.407  Negative charged surface: 55.7652  Volume: 121.125
  Hydrophobic surface: 76.0939  Hydrophilic surface: 232.0781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03404110
PUBCHEM-ZINC05828683