MMsINC Database Search


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MMsINC code: MMs01751470

Type: Neutral
Formula: C₁₈H₁₁ClN₆

SMILES:

Clc1cc(-n2ncc3-c4nc(nn4C=Nc23)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.382 kcal/mol

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

Topological Properties
Globularity: 0.00833363	Sterimol/B1: 2.66613	Sterimol/B2: 3.14077	Sterimol/B3: 4.42225
Sterimol/B4: 5.01959	Sterimol/L: 18.9124

Surface and Volume Properties
Accessible surface: 582.13	Positive charged surface: 293.759	Negative charged surface: 288.371	Volume: 308.625
Hydrophobic surface: 502.146	Hydrophilic surface: 79.984

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.