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NCID-ZINC01665630

 MMsINC code: MMs02301770
Type: Ionized
Formula: C5H14N3O+
SMILES:   O=C(NN)C([NH3+])C(C)C
InChI:   InChI=1/C5H13N3O/c1-3(2)4(6)5(9)8-7/h3-4H,6-7H2,1-2H3,(H,8,9)/p+1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=42.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.187 g/mol  logS: -0.24675  SlogP: -1.7572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14051  Sterimol/B1: 2.16871  Sterimol/B2: 2.83468  Sterimol/B3: 3.00683
  Sterimol/B4: 5.83752  Sterimol/L: 10.1561 
 
 Surface and Volume Properties
  Accessible surface: 327.368  Positive charged surface: 244.294  Negative charged surface: 83.0742  Volume: 140.5
  Hydrophobic surface: 116.667  Hydrophilic surface: 210.701
 
 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:


MMs02301769
NCID-ZINC01665630