MMsINC Database Search


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MMsINC code: MMs02101742

Type: Neutral
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1c(c2c(nc1C)n(nc2-c1ccccc1)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.579 kcal/mol

Physical Properties
Molecular Weight: 333.822 g/mol	logS: -6.96772	SlogP: 5.35774	Reactive groups: 0

Topological Properties
Globularity: 0.052186	Sterimol/B1: 3.02046	Sterimol/B2: 3.02629	Sterimol/B3: 4.63829
Sterimol/B4: 7.33156	Sterimol/L: 15.171

Surface and Volume Properties
Accessible surface: 572.312	Positive charged surface: 298.137	Negative charged surface: 268.228	Volume: 321
Hydrophobic surface: 555.226	Hydrophilic surface: 17.086

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.