MMsINC Database Search


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MMsINC code: MMs00292865

Type: Tautomer
Formula: C₁₇H₁₂ClN₃

SMILES:

Clc1ccccc1\C=C(\C#N)/c1nc2c(n1C)cccc2

InChI:

InChI=1/C17H12ClN3/c1-21-16-9-5-4-8-15(16)20-17(21)13(11-19)10-12-6-2-3-7-14(12)18/h2-10H,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9151 kcal/mol

Physical Properties
Molecular Weight: 293.757 g/mol	logS: -4.89894	SlogP: 4.65008	Reactive groups: 0

Topological Properties
Globularity: 0.0205807	Sterimol/B1: 2.17768	Sterimol/B2: 2.87558	Sterimol/B3: 3.24102
Sterimol/B4: 7.33592	Sterimol/L: 16.0804

Surface and Volume Properties
Accessible surface: 510.736	Positive charged surface: 257.794	Negative charged surface: 252.942	Volume: 277.125
Hydrophobic surface: 449.31	Hydrophilic surface: 61.426

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00292864
ASINEX-ZINC03899779