MMsINC Database Search


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MMsINC code: MMs02420908

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)=94.0928 kcal/mol

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

Topological Properties
Globularity: 0.14367	Sterimol/B1: 2.47169	Sterimol/B2: 5.29506	Sterimol/B3: 5.48074
Sterimol/B4: 5.84847	Sterimol/L: 13.8593

Surface and Volume Properties
Accessible surface: 517.621	Positive charged surface: 308.031	Negative charged surface: 209.59	Volume: 278.375
Hydrophobic surface: 409.373	Hydrophilic surface: 108.248

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:

MMs02420907
NCID-ZINC04972212