MMsINC Database Search


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MMsINC code: MMs00966850

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2cccnc2)c(OC)cc1

InChI:

InChI=1/C20H16ClN3O2/c1-26-18-9-8-13(21)11-17(18)23-19-15-6-2-3-7-16(15)20(25)24(19)14-5-4-10-22-12-14/h2-12,19,23H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.829 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -4.36934	SlogP: 4.6102	Reactive groups: 0

Topological Properties
Globularity: 0.231769	Sterimol/B1: 2.5357	Sterimol/B2: 3.48548	Sterimol/B3: 8.58338
Sterimol/B4: 8.81096	Sterimol/L: 13.5681

Surface and Volume Properties
Accessible surface: 587.939	Positive charged surface: 338.811	Negative charged surface: 249.129	Volume: 331.125
Hydrophobic surface: 522.997	Hydrophilic surface: 64.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.