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PUBCHEM-ZINC02389593

 MMsINC code: MMs02886925
Type: Ionized
Formula: C10H15N2O+
SMILES:   O=C(CCC[NH2+]C)c1cccnc1
InChI:   InChI=1/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.243 g/mol  logS: -0.25789  SlogP: 0.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214617  Sterimol/B1: 2.38739  Sterimol/B2: 2.38885  Sterimol/B3: 3.19565
  Sterimol/B4: 4.1372  Sterimol/L: 14.8794 
 
 Surface and Volume Properties
  Accessible surface: 416.748  Positive charged surface: 334.003  Negative charged surface: 82.7449  Volume: 193.75
  Hydrophobic surface: 302.216  Hydrophilic surface: 114.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02886924
PUBCHEM-ZINC02389593