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IBS-ZINC05307811

 MMsINC code: MMs01938006
Type: Ionized
Formula: C8H13N2O2+
SMILES:   o1nc(O)cc1C1CC[NH2+]CC1
InChI:   InChI=1/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)/p+1

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Potential Energy
Epot(MMFF94)=-7.57958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.204 g/mol  logS: -0.33798  SlogP: -0.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121107  Sterimol/B1: 2.56181  Sterimol/B2: 3.64244  Sterimol/B3: 3.64552
  Sterimol/B4: 4.14808  Sterimol/L: 11.8063 
 
 Surface and Volume Properties
  Accessible surface: 360.724  Positive charged surface: 266.826  Negative charged surface: 93.8984  Volume: 163.75
  Hydrophobic surface: 208.514  Hydrophilic surface: 152.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01938005
IBS-ZINC05307811