MMsINC Database Search


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MMsINC code: MMs01752584

Type: Neutral
Formula: C₂₀H₁₃ClN₂O₂

SMILES:

Clc1cc(Oc2nc(nc3c2cccc3)-c2ccccc2O)ccc1

InChI:

InChI=1/C20H13ClN2O2/c21-13-6-5-7-14(12-13)25-20-15-8-1-3-10-17(15)22-19(23-20)16-9-2-4-11-18(16)24/h1-12,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8723 kcal/mol

Physical Properties
Molecular Weight: 348.789 g/mol	logS: -7.28639	SlogP: 5.4481	Reactive groups: 0

Topological Properties
Globularity: 0.0887524	Sterimol/B1: 3.74425	Sterimol/B2: 4.0466	Sterimol/B3: 6.05123
Sterimol/B4: 6.97224	Sterimol/L: 13.2543

Surface and Volume Properties
Accessible surface: 566.845	Positive charged surface: 276.876	Negative charged surface: 281.979	Volume: 316.125
Hydrophobic surface: 510.825	Hydrophilic surface: 56.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.