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ENAMINE-ZINC00494385

 MMsINC code: MMs01231582
Type: Neutral
Formula: C15H14N5+
SMILES:   [nH+]1c2c(n3c1N=C(NC3c1ccccc1)N)cccc2
InChI:   InChI=1/C15H13N5/c16-14-18-13(10-6-2-1-3-7-10)20-12-9-5-4-8-11(12)17-15(20)19-14/h1-9,13H,(H3,16,17,18,19)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-60.5508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.312 g/mol  logS: -4.31748  SlogP: 1.6472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180779  Sterimol/B1: 2.29558  Sterimol/B2: 3.35068  Sterimol/B3: 4.57146
  Sterimol/B4: 8.76764  Sterimol/L: 11.5513 
 
 Surface and Volume Properties
  Accessible surface: 481.351  Positive charged surface: 314.419  Negative charged surface: 166.932  Volume: 252.625
  Hydrophobic surface: 321.519  Hydrophilic surface: 159.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01231583
ENAMINE-ZINC00494385