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CHEMDIV-ZINC00254952

 MMsINC code: MMs00846689
Type: Ionized
Formula: C7H13N2O+
SMILES:   O=C1NCC[NH+]2C1CCC2
InChI:   InChI=1/C7H12N2O/c10-7-6-2-1-4-9(6)5-3-8-7/h6H,1-5H2,(H,8,10)/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.194 g/mol  logS: -0.33783  SlogP: -1.8365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151083  Sterimol/B1: 2.58031  Sterimol/B2: 3.07177  Sterimol/B3: 3.70863
  Sterimol/B4: 4.69799  Sterimol/L: 9.25024 
 
 Surface and Volume Properties
  Accessible surface: 320.966  Positive charged surface: 270.977  Negative charged surface: 49.9887  Volume: 142.875
  Hydrophobic surface: 221.615  Hydrophilic surface: 99.351
 
 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:


MMs00846688
CHEMDIV-ZINC00254952