MMsINC Database Search


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MMsINC code: MMs02682414

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1cc(ccc1)-c1nc2n(C=CC=N2)c1Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.313 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -6.28462	SlogP: 5.44212	Reactive groups: 0

Topological Properties
Globularity: 0.170507	Sterimol/B1: 2.30218	Sterimol/B2: 3.31264	Sterimol/B3: 6.09138
Sterimol/B4: 8.79566	Sterimol/L: 13.5617

Surface and Volume Properties
Accessible surface: 555.427	Positive charged surface: 295.443	Negative charged surface: 259.985	Volume: 315.375
Hydrophobic surface: 474.54	Hydrophilic surface: 80.887

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.