MMsINC Database Search


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MMsINC code: MMs01738802

Type: Tautomer
Formula: C₁₇H₁₆N₄

SMILES:

n1c(cn(\N=C(\C)/c2ccccc2)c1N)-c1ccccc1

InChI:

InChI=1/C17H16N4/c1-13(14-8-4-2-5-9-14)20-21-12-16(19-17(21)18)15-10-6-3-7-11-15/h2-12H,1H3,(H2,18,19)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7151 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -4.91421	SlogP: 3.4046	Reactive groups: 0

Topological Properties
Globularity: 0.0393868	Sterimol/B1: 2.19671	Sterimol/B2: 3.59462	Sterimol/B3: 4.47535
Sterimol/B4: 6.44816	Sterimol/L: 17.0247

Surface and Volume Properties
Accessible surface: 529.572	Positive charged surface: 306.061	Negative charged surface: 223.511	Volume: 280.125
Hydrophobic surface: 424.631	Hydrophilic surface: 104.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

MMs01738801
IBS-ZINC00492920