MMsINC Database Search


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MMsINC code: MMs02443077

Type: Tautomer
Formula: C₁₉H₁₈N₄+2

SMILES:

[nH+]1c2[nH+]c[nH]c2c(NC(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C19H16N4/c1-3-7-14(8-4-1)17(15-9-5-2-6-10-15)23-16-11-12-20-19-18(16)21-13-22-19/h1-13,17H,(H2,20,21,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8753 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -5.06698	SlogP: 3.0931	Reactive groups: 0

Topological Properties
Globularity: 0.201252	Sterimol/B1: 2.16795	Sterimol/B2: 3.98202	Sterimol/B3: 4.27637
Sterimol/B4: 9.14269	Sterimol/L: 13.7793

Surface and Volume Properties
Accessible surface: 562.159	Positive charged surface: 396.691	Negative charged surface: 165.467	Volume: 308.5
Hydrophobic surface: 404.659	Hydrophilic surface: 157.5

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:

MMs02443076
NCID-ZINC05120865