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PUBCHEM-ZINC05454768

 MMsINC code: MMs03274080
Type: Ionized
Formula: C13H19N6+
SMILES:   [NH+]1(CCN(\N=C(/C)\c2[nH]c3cccnc3n2)CC1)C
InChI:   InChI=1/C13H18N6/c1-10(17-19-8-6-18(2)7-9-19)12-15-11-4-3-5-14-13(11)16-12/h3-5H,6-9H2,1-2H3,(H,14,15,16)/p+1/b17-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.337 g/mol  logS: -1.81757  SlogP: -0.4878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704339  Sterimol/B1: 1.969  Sterimol/B2: 3.59056  Sterimol/B3: 3.59066
  Sterimol/B4: 7.52317  Sterimol/L: 15.6531 
 
 Surface and Volume Properties
  Accessible surface: 505.444  Positive charged surface: 405.537  Negative charged surface: 99.907  Volume: 262.625
  Hydrophobic surface: 408.258  Hydrophilic surface: 97.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03274079
PUBCHEM-ZINC05454768