MMsINC Database Search


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MMsINC code: MMs01111826

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1cc(NC(=O)\C(=C/c2ccc(OCC#N)cc2)\C#N)ccc1C

InChI:

InChI=1/C19H14ClN3O2/c1-13-2-5-16(11-18(13)20)23-19(24)15(12-22)10-14-3-6-17(7-4-14)25-9-8-21/h2-7,10-11H,9H2,1H3,(H,23,24)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1506 kcal/mol

Physical Properties
Molecular Weight: 351.793 g/mol	logS: -5.57016	SlogP: 4.09649	Reactive groups: 0

Topological Properties
Globularity: 0.00958793	Sterimol/B1: 2.52359	Sterimol/B2: 3.55285	Sterimol/B3: 4.07628
Sterimol/B4: 4.51375	Sterimol/L: 21.2934

Surface and Volume Properties
Accessible surface: 615.625	Positive charged surface: 304.246	Negative charged surface: 311.379	Volume: 325
Hydrophobic surface: 422.252	Hydrophilic surface: 193.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.