MMsINC Database Search


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MMsINC code: MMs02111373

Type: Neutral
Formula: C₁₉H₁₄ClN₅

SMILES:

Clc1ccc(cc1)-c1nc(nc(NCC=C)c1C#N)-c1ccncc1

InChI:

InChI=1/C19H14ClN5/c1-2-9-23-19-16(12-21)17(13-3-5-15(20)6-4-13)24-18(25-19)14-7-10-22-11-8-14/h2-8,10-11H,1,9H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4495 kcal/mol

Physical Properties
Molecular Weight: 347.809 g/mol	logS: -5.79961	SlogP: 4.32858	Reactive groups: 0

Topological Properties
Globularity: 0.0281218	Sterimol/B1: 2.33207	Sterimol/B2: 2.67731	Sterimol/B3: 3.16954
Sterimol/B4: 10.3394	Sterimol/L: 16.4904

Surface and Volume Properties
Accessible surface: 605.998	Positive charged surface: 322.105	Negative charged surface: 274.542	Volume: 325.125
Hydrophobic surface: 437.215	Hydrophilic surface: 168.783

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.