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CHEMBRIDGE-ZINC02866182

 MMsINC code: MMs00729530
Type: Ionized
Formula: C12H16N3O+
SMILES:   O=C(NCCC[NH3+])c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C12H15N3O/c13-6-3-7-14-12(16)11-8-9-4-1-2-5-10(9)15-11/h1-2,4-5,8,15H,3,6-7,13H2,(H,14,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.28 g/mol  logS: -1.84257  SlogP: 0.5297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112937  Sterimol/B1: 2.37602  Sterimol/B2: 2.38209  Sterimol/B3: 3.9763
  Sterimol/B4: 4.55003  Sterimol/L: 16.4561 
 
 Surface and Volume Properties
  Accessible surface: 473.04  Positive charged surface: 323.185  Negative charged surface: 144.291  Volume: 222.75
  Hydrophobic surface: 317.011  Hydrophilic surface: 156.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00729529
CHEMBRIDGE-ZINC02866182