MMsINC Database Search


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MMsINC code: MMs03961671

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1ccc(Nc2n3C=CC=Nc3nc2-c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H15ClN4/c1-13-3-5-14(6-4-13)17-18(22-16-9-7-15(20)8-10-16)24-12-2-11-21-19(24)23-17/h2-12,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.579 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -6.59807	SlogP: 5.44212	Reactive groups: 0

Topological Properties
Globularity: 0.07575	Sterimol/B1: 3.68185	Sterimol/B2: 3.80264	Sterimol/B3: 6.43537
Sterimol/B4: 6.54306	Sterimol/L: 14.4072

Surface and Volume Properties
Accessible surface: 569.403	Positive charged surface: 301.989	Negative charged surface: 267.414	Volume: 313.625
Hydrophobic surface: 481.11	Hydrophilic surface: 88.293

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.