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PUBCHEM-ZINC05687383

 MMsINC code: MMs03348624
Type: Ionized
Formula: C17H20N6+2
SMILES:   [NH3+]Cc1[nH]c2cc(ccc2n1)Cc1cc2[nH]c(nc2cc1)C[NH3+]
InChI:   InChI=1/C17H18N6/c18-8-16-20-12-3-1-10(6-14(12)22-16)5-11-2-4-13-15(7-11)23-17(9-19)21-13/h1-4,6-7H,5,8-9,18-19H2,(H,20,22)(H,21,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.389 g/mol  logS: -3.28536  SlogP: 1.04657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973723  Sterimol/B1: 2.76341  Sterimol/B2: 3.01427  Sterimol/B3: 5.86383
  Sterimol/B4: 6.32912  Sterimol/L: 17.1035 
 
 Surface and Volume Properties
  Accessible surface: 584.87  Positive charged surface: 462.056  Negative charged surface: 122.815  Volume: 303
  Hydrophobic surface: 341.889  Hydrophilic surface: 242.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs03348623
PUBCHEM-ZINC05687383