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CHEMBLOCK-ZINC04877299

 MMsINC code: MMs00580709
Type: Tautomer
Formula: C12H15N3+2
SMILES:   [NH2+]1CCc2[nH]c[nH+]c2C1c1ccccc1
InChI:   InChI=1/C12H13N3/c1-2-4-9(5-3-1)11-12-10(6-7-13-11)14-8-15-12/h1-5,8,11,13H,6-7H2,(H,14,15)/p+2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -1.93843  SlogP: 0.13317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169444  Sterimol/B1: 3.3619  Sterimol/B2: 4.11219  Sterimol/B3: 4.69853
  Sterimol/B4: 4.8523  Sterimol/L: 11.9388 
 
 Surface and Volume Properties
  Accessible surface: 416.447  Positive charged surface: 336.625  Negative charged surface: 79.8225  Volume: 207.125
  Hydrophobic surface: 298.298  Hydrophilic surface: 118.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00580708
CHEMBLOCK-ZINC04877299