MMsINC Database Search


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MMsINC code: MMs01372424

Type: Neutral
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1ccc(cc1)-c1nc2n(nc(c2cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H16ClN3/c1-13-3-9-17(10-4-13)24-20-18(14(2)23-24)11-12-19(22-20)15-5-7-16(21)8-6-15/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.267 kcal/mol

Physical Properties
Molecular Weight: 333.822 g/mol	logS: -7.28117	SlogP: 5.35774	Reactive groups: 0

Topological Properties
Globularity: 0.0228003	Sterimol/B1: 2.74029	Sterimol/B2: 2.77958	Sterimol/B3: 3.5079
Sterimol/B4: 9.89428	Sterimol/L: 14.9718

Surface and Volume Properties
Accessible surface: 593.38	Positive charged surface: 283.163	Negative charged surface: 298.283	Volume: 319.875
Hydrophobic surface: 571.229	Hydrophilic surface: 22.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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.