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PUBCHEM-ZINC04762133

 MMsINC code: MMs03167611
Type: Ionized
Formula: C9H20N3O2+
SMILES:   O=C(N)C(NC(=O)C([NH3+])C)C(CC)C
InChI:   InChI=1/C9H19N3O2/c1-4-5(2)7(8(11)13)12-9(14)6(3)10/h5-7H,4,10H2,1-3H3,(H2,11,13)(H,12,14)/p+1/t5-,6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.278 g/mol  logS: -1.28182  SlogP: -1.367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183732  Sterimol/B1: 2.44018  Sterimol/B2: 2.54394  Sterimol/B3: 5.0032
  Sterimol/B4: 6.68621  Sterimol/L: 11.5558 
 
 Surface and Volume Properties
  Accessible surface: 434.225  Positive charged surface: 323.946  Negative charged surface: 110.279  Volume: 212.75
  Hydrophobic surface: 195.286  Hydrophilic surface: 238.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03167610
PUBCHEM-ZINC04762133