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NANOSIN-ZINC01505348

 MMsINC code: MMs02194843
Type: Neutral
Formula: C18H14N5+
SMILES:   [nH+]1c2cc(ccc2[nH]c1-c1cccnc1)\C=N\c1cccnc1
InChI:   InChI=1/C18H13N5/c1-3-14(11-19-7-1)18-22-16-6-5-13(9-17(16)23-18)10-21-15-4-2-8-20-12-15/h1-12H,(H,22,23)/p+1/b21-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.345 g/mol  logS: -3.87431  SlogP: 3.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249552  Sterimol/B1: 2.3596  Sterimol/B2: 3.10242  Sterimol/B3: 3.87566
  Sterimol/B4: 6.27772  Sterimol/L: 19.9404 
 
 Surface and Volume Properties
  Accessible surface: 562.129  Positive charged surface: 398.964  Negative charged surface: 163.165  Volume: 294.125
  Hydrophobic surface: 448.649  Hydrophilic surface: 113.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02194844
NANOSIN-ZINC01505348