MMsINC Database Search


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MMsINC code: MMs02318250

Type: Tautomer
Formula: C₁₆H₁₆N₄+2

SMILES:

[nH+]1c2cc(ccc2[nH]c1-c1[nH+]c2cc(ccc2[nH]1)C)C

InChI:

InChI=1/C16H14N4/c1-9-3-5-11-13(7-9)19-15(17-11)16-18-12-6-4-10(2)8-14(12)20-16/h3-8H,1-2H3,(H,17,19)(H,18,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8091 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -6.06828	SlogP: 2.56124	Reactive groups: 0

Topological Properties
Globularity: 0.00712347	Sterimol/B1: 2.12072	Sterimol/B2: 2.54294	Sterimol/B3: 3.64846
Sterimol/B4: 5.12134	Sterimol/L: 17.6374

Surface and Volume Properties
Accessible surface: 515.415	Positive charged surface: 346.075	Negative charged surface: 169.34	Volume: 262.75
Hydrophobic surface: 381.561	Hydrophilic surface: 133.854

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

search links for this molecule:

Parent related molecule:

MMs02318249
NCID-ZINC01684961