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PUBCHEM-ZINC06374842

 MMsINC code: MMs03691507
Type: Ionized
Formula: C10H14N3+
SMILES:   [NH+](Cc1c2cccnc2[nH]c1)(C)C
InChI:   InChI=1/C10H13N3/c1-13(2)7-8-6-12-10-9(8)4-3-5-11-10/h3-6H,7H2,1-2H3,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -1.97332  SlogP: 0.4738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105912  Sterimol/B1: 2.84097  Sterimol/B2: 3.80602  Sterimol/B3: 3.82987
  Sterimol/B4: 4.60813  Sterimol/L: 12.284 
 
 Surface and Volume Properties
  Accessible surface: 386.938  Positive charged surface: 314.496  Negative charged surface: 69.5247  Volume: 188
  Hydrophobic surface: 267.776  Hydrophilic surface: 119.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03691506
PUBCHEM-ZINC06374842