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PUBCHEM-ZINC06093699

 MMsINC code: MMs03539880
Type: Ionized
Formula: C9H12N3+
SMILES:   [NH3+]CCc1c2cccnc2[nH]c1
InChI:   InChI=1/C9H11N3/c10-4-3-7-6-12-9-8(7)2-1-5-11-9/h1-2,5-6H,3-4,10H2,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.216 g/mol  logS: -1.82826  SlogP: 0.34727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578809  Sterimol/B1: 2.51474  Sterimol/B2: 2.75118  Sterimol/B3: 2.76891
  Sterimol/B4: 6.12279  Sterimol/L: 11.7852 
 
 Surface and Volume Properties
  Accessible surface: 373.929  Positive charged surface: 292.932  Negative charged surface: 76.0034  Volume: 167.125
  Hydrophobic surface: 223.655  Hydrophilic surface: 150.274
 
 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:


MMs03539879
PUBCHEM-ZINC06093699