MMsINC Database Search


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MMsINC code: MMs03149297

Type: Neutral
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1ccc(cc1)CNc1cc2ncn(c2cc1)-c1ccccc1

InChI:

InChI=1/C20H16ClN3/c21-16-8-6-15(7-9-16)13-22-17-10-11-20-19(12-17)23-14-24(20)18-4-2-1-3-5-18/h1-12,14,22H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7779 kcal/mol

Physical Properties
Molecular Weight: 333.822 g/mol	logS: -5.8211	SlogP: 5.5574	Reactive groups: 0

Topological Properties
Globularity: 0.0422285	Sterimol/B1: 2.86483	Sterimol/B2: 3.39042	Sterimol/B3: 3.7661
Sterimol/B4: 6.04991	Sterimol/L: 19.8114

Surface and Volume Properties
Accessible surface: 598.476	Positive charged surface: 310.324	Negative charged surface: 288.152	Volume: 321.625
Hydrophobic surface: 550.915	Hydrophilic surface: 47.561

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