MMsINC Database Search


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MMsINC code: MMs02682574

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC=N2)c1Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.656 kcal/mol

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

Topological Properties
Globularity: 0.165796	Sterimol/B1: 2.30389	Sterimol/B2: 3.25507	Sterimol/B3: 6.0841
Sterimol/B4: 9.01471	Sterimol/L: 14.6465

Surface and Volume Properties
Accessible surface: 561.174	Positive charged surface: 293.127	Negative charged surface: 268.047	Volume: 314.875
Hydrophobic surface: 480.308	Hydrophilic surface: 80.866

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.