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ENAMINE-ZINC04205331

 MMsINC code: MMs01533662
Type: Ionized
Formula: C11H13N2O+
SMILES:   o1c2c(nc1C1[NH2+]CCC1)cccc2
InChI:   InChI=1/C11H12N2O/c1-2-6-10-8(4-1)13-11(14-10)9-5-3-7-12-9/h1-2,4,6,9,12H,3,5,7H2/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.238 g/mol  logS: -2.1152  SlogP: 1.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846628  Sterimol/B1: 3.20546  Sterimol/B2: 3.3957  Sterimol/B3: 3.4838
  Sterimol/B4: 4.39046  Sterimol/L: 12.5274 
 
 Surface and Volume Properties
  Accessible surface: 405.19  Positive charged surface: 288.191  Negative charged surface: 116.999  Volume: 188.75
  Hydrophobic surface: 322.466  Hydrophilic surface: 82.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01533661
ENAMINE-ZINC04205331