MMsINC Database Search


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MMsINC code: MMs01998053

Type: Neutral
Formula: C₂₀H₁₅ClN₄

SMILES:

Clc1cc2c(nc(nc2-c2ccccc2)NCc2cccnc2)cc1

InChI:

InChI=1/C20H15ClN4/c21-16-8-9-18-17(11-16)19(15-6-2-1-3-7-15)25-20(24-18)23-13-14-5-4-10-22-12-14/h1-12H,13H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6803 kcal/mol

Physical Properties
Molecular Weight: 346.821 g/mol	logS: -6.17185	SlogP: 5.2237	Reactive groups: 0

Topological Properties
Globularity: 0.0502335	Sterimol/B1: 2.55915	Sterimol/B2: 3.43831	Sterimol/B3: 3.79863
Sterimol/B4: 9.55498	Sterimol/L: 16.3016

Surface and Volume Properties
Accessible surface: 610.057	Positive charged surface: 343.697	Negative charged surface: 258.237	Volume: 325.25
Hydrophobic surface: 534.434	Hydrophilic surface: 75.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.