MMsINC Database Search


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MMsINC code: MMs02696760

Type: Neutral
Formula: C₂₀H₁₇ClN₄

SMILES:

Clc1ccccc1Cn1c2c(nc1NCc1cccnc1)cccc2

InChI:

InChI=1/C20H17ClN4/c21-17-8-2-1-7-16(17)14-25-19-10-4-3-9-18(19)24-20(25)23-13-15-6-5-11-22-12-15/h1-12H,13-14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.105 kcal/mol

Physical Properties
Molecular Weight: 348.837 g/mol	logS: -5.10874	SlogP: 5.2779	Reactive groups: 0

Topological Properties
Globularity: 0.0905616	Sterimol/B1: 2.91479	Sterimol/B2: 3.05507	Sterimol/B3: 4.22099
Sterimol/B4: 8.83193	Sterimol/L: 15.6913

Surface and Volume Properties
Accessible surface: 573.128	Positive charged surface: 337.109	Negative charged surface: 236.019	Volume: 331.375
Hydrophobic surface: 512.928	Hydrophilic surface: 60.2

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.