MMsINC Database Search


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MMsINC code: MMs02609236

Type: Neutral
Formula: C₂₀H₁₇ClN₄

SMILES:

Clc1ccc(cc1)-c1cnc(nc1)NCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6068 kcal/mol

Physical Properties
Molecular Weight: 348.837 g/mol	logS: -5.96588	SlogP: 4.93287	Reactive groups: 0

Topological Properties
Globularity: 0.0537881	Sterimol/B1: 2.45191	Sterimol/B2: 2.69559	Sterimol/B3: 5.71878
Sterimol/B4: 5.94237	Sterimol/L: 19.8125

Surface and Volume Properties
Accessible surface: 618.611	Positive charged surface: 344.348	Negative charged surface: 260.374	Volume: 331.125
Hydrophobic surface: 514.963	Hydrophilic surface: 103.648

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.