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CHEMBLOCK-ZINC04632302

 MMsINC code: MMs00567374
Type: Ionized
Formula: C15H16N3O+
SMILES:   Oc1ccc(cc1)CC([NH3+])c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H15N3O/c16-12(9-10-5-7-11(19)8-6-10)15-17-13-3-1-2-4-14(13)18-15/h1-8,12,19H,9,16H2,(H,17,18)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.313 g/mol  logS: -2.74435  SlogP: 1.88967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426673  Sterimol/B1: 2.62923  Sterimol/B2: 3.32652  Sterimol/B3: 3.95256
  Sterimol/B4: 4.63884  Sterimol/L: 16.4923 
 
 Surface and Volume Properties
  Accessible surface: 500.746  Positive charged surface: 317.208  Negative charged surface: 183.538  Volume: 254.875
  Hydrophobic surface: 361.166  Hydrophilic surface: 139.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00567373
CHEMBLOCK-ZINC04632302