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CHEMBLOCK-ZINC05279843

 MMsINC code: MMs00580930
Type: Ionized
Formula: C12H14N3+
SMILES:   [NH2+]1CCc2[nH]cnc2C1c1ccccc1
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+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.265 g/mol  logS: -1.96282  SlogP: 0.71407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173743  Sterimol/B1: 3.30897  Sterimol/B2: 4.09566  Sterimol/B3: 4.5844
  Sterimol/B4: 4.77786  Sterimol/L: 11.8715 
 
 Surface and Volume Properties
  Accessible surface: 409.795  Positive charged surface: 315.254  Negative charged surface: 94.5411  Volume: 206.5
  Hydrophobic surface: 328.04  Hydrophilic surface: 81.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00580928
CHEMBLOCK-ZINC05279843