MMsINC Database Search


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MMsINC code: MMs00966308

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2ncccc2)ccc1OC

InChI:

InChI=1/C20H16ClN3O2/c1-26-17-10-9-13(12-16(17)21)23-19-14-6-2-3-7-15(14)20(25)24(19)18-8-4-5-11-22-18/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)=93.7153 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -4.6806	SlogP: 4.6102	Reactive groups: 0

Topological Properties
Globularity: 0.0958064	Sterimol/B1: 2.24486	Sterimol/B2: 3.72204	Sterimol/B3: 6.01857
Sterimol/B4: 8.77501	Sterimol/L: 15.6214

Surface and Volume Properties
Accessible surface: 586.76	Positive charged surface: 344.439	Negative charged surface: 242.321	Volume: 333.375
Hydrophobic surface: 513.015	Hydrophilic surface: 73.745

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.