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PUBCHEM-ZINC06251494

 MMsINC code: MMs03638960
Type: Ionized
Formula: C13H20N3O+
SMILES:   O=C(NCC[NH2+]C1CCCC1)c1cccnc1
InChI:   InChI=1/C13H19N3O/c17-13(11-4-3-7-14-10-11)16-9-8-15-12-5-1-2-6-12/h3-4,7,10,12,15H,1-2,5-6,8-9H2,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -0.97134  SlogP: 0.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547095  Sterimol/B1: 2.75142  Sterimol/B2: 2.87168  Sterimol/B3: 3.78119
  Sterimol/B4: 5.30139  Sterimol/L: 16.463 
 
 Surface and Volume Properties
  Accessible surface: 494.737  Positive charged surface: 387.506  Negative charged surface: 107.231  Volume: 247.125
  Hydrophobic surface: 405.554  Hydrophilic surface: 89.183
 
 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:


MMs03638959
PUBCHEM-ZINC06251494