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NCID-ZINC01720090

 MMsINC code: MMs02345085
Type: Tautomer
Formula: C20H16N4+2
SMILES:   [nH+]1c2c([nH]c1-c1cc(ccc1)-c1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C20H14N4/c1-2-9-16-15(8-1)21-19(22-16)13-6-5-7-14(12-13)20-23-17-10-3-4-11-18(17)24-20/h1-12H,(H,21,22)(H,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.376 g/mol  logS: -7.54682  SlogP: 3.6114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193201  Sterimol/B1: 2.28132  Sterimol/B2: 3.41284  Sterimol/B3: 3.60613
  Sterimol/B4: 6.77397  Sterimol/L: 18.4736 
 
 Surface and Volume Properties
  Accessible surface: 578.382  Positive charged surface: 361.168  Negative charged surface: 217.215  Volume: 309.625
  Hydrophobic surface: 448.037  Hydrophilic surface: 130.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs02345084
NCID-ZINC01720090