MMsINC Database Search


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MMsINC code: MMs01779421

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1ccc(Oc2nc(nc3c2cccc3)-c2ccccc2O)cc1C

InChI:

InChI=1/C21H15ClN2O2/c1-13-12-14(10-11-17(13)22)26-21-15-6-2-4-8-18(15)23-20(24-21)16-7-3-5-9-19(16)25/h2-12,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0456 kcal/mol

Physical Properties
Molecular Weight: 362.816 g/mol	logS: -7.44686	SlogP: 5.75652	Reactive groups: 0

Topological Properties
Globularity: 0.110406	Sterimol/B1: 3.82218	Sterimol/B2: 4.42739	Sterimol/B3: 4.60096
Sterimol/B4: 8.46326	Sterimol/L: 14.3985

Surface and Volume Properties
Accessible surface: 606.185	Positive charged surface: 307.986	Negative charged surface: 291.368	Volume: 331.75
Hydrophobic surface: 545.158	Hydrophilic surface: 61.027

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.