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NCID-ZINC01692504

 MMsINC code: MMs02324198
Type: Ionized
Formula: C9H15N2O+
SMILES:   OCCC[NH2+]Cc1cccnc1
InChI:   InChI=1/C9H14N2O/c12-6-2-5-11-8-9-3-1-4-10-7-9/h1,3-4,7,11-12H,2,5-6,8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.232 g/mol  logS: 0.15792  SlogP: -0.2062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799362  Sterimol/B1: 2.43224  Sterimol/B2: 2.86242  Sterimol/B3: 3.57185
  Sterimol/B4: 4.90014  Sterimol/L: 13.8744 
 
 Surface and Volume Properties
  Accessible surface: 397.954  Positive charged surface: 317.995  Negative charged surface: 79.9585  Volume: 179.875
  Hydrophobic surface: 297.726  Hydrophilic surface: 100.228
 
 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:


MMs02324197
NCID-ZINC01692504