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MAYBRIDGE-ZINC04334885

 MMsINC code: MMs02167942
Type: Ionized
Formula: C12H15N6O+
SMILES:   o1cccc1C[NH2+]CCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H14N6O/c13-11-10-12(16-7-15-11)18(8-17-10)4-3-14-6-9-2-1-5-19-9/h1-2,5,7-8,14H,3-4,6H2,(H2,13,15,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.293 g/mol  logS: -2.66011  SlogP: 0.2979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363211  Sterimol/B1: 3.05832  Sterimol/B2: 3.37231  Sterimol/B3: 4.07272
  Sterimol/B4: 5.03752  Sterimol/L: 16.9943 
 
 Surface and Volume Properties
  Accessible surface: 503.045  Positive charged surface: 366.199  Negative charged surface: 136.845  Volume: 246
  Hydrophobic surface: 310.493  Hydrophilic surface: 192.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02167941
MAYBRIDGE-ZINC04334885