MMsINC Database Search


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MMsINC code: MMs00968611

Type: Neutral
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1cc2nc3c(CCCC3)c(Nc3cc(ccc3)C#N)c2cc1

InChI:

InChI=1/C20H16ClN3/c21-14-8-9-17-19(11-14)24-18-7-2-1-6-16(18)20(17)23-15-5-3-4-13(10-15)12-22/h3-5,8-11H,1-2,6-7H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9935 kcal/mol

Physical Properties
Molecular Weight: 333.822 g/mol	logS: -5.76777	SlogP: 5.38222	Reactive groups: 0

Topological Properties
Globularity: 0.153408	Sterimol/B1: 2.55298	Sterimol/B2: 4.9893	Sterimol/B3: 5.36403
Sterimol/B4: 8.51115	Sterimol/L: 14.4419

Surface and Volume Properties
Accessible surface: 561.437	Positive charged surface: 308.529	Negative charged surface: 249.794	Volume: 317.5
Hydrophobic surface: 454.907	Hydrophilic surface: 106.53

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.