MMsINC Database Search


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MMsINC code: MMs01748742

Type: Neutral
Formula: C₁₈H₁₁ClN₆

SMILES:

Clc1ccc(cc1)-c1nc-2n(n1)C=Nc1n(ncc1-2)-c1ccccc1

InChI:

InChI=1/C18H11ClN6/c19-13-8-6-12(7-9-13)16-22-18-15-10-21-25(14-4-2-1-3-5-14)17(15)20-11-24(18)23-16/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.895 kcal/mol

Physical Properties
Molecular Weight: 346.781 g/mol	logS: -7.00489	SlogP: 3.9727	Reactive groups: 0

Topological Properties
Globularity: 0.00766354	Sterimol/B1: 2.61139	Sterimol/B2: 2.72727	Sterimol/B3: 3.86216
Sterimol/B4: 5.0511	Sterimol/L: 20.1198

Surface and Volume Properties
Accessible surface: 577.613	Positive charged surface: 293.255	Negative charged surface: 284.359	Volume: 307.5
Hydrophobic surface: 497.185	Hydrophilic surface: 80.428

Pharmacophoric Properties
Hydrogen bond donors: 0	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.