MMsINC Database Search


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MMsINC code: MMs01777994

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1Oc1nc(nc2c1cccc2)-c1ccccc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0252 kcal/mol

Physical Properties
Molecular Weight: 362.816 g/mol	logS: -7.76031	SlogP: 5.75652	Reactive groups: 0

Topological Properties
Globularity: 0.138612	Sterimol/B1: 2.3009	Sterimol/B2: 4.78094	Sterimol/B3: 5.61476
Sterimol/B4: 8.95919	Sterimol/L: 13.2497

Surface and Volume Properties
Accessible surface: 611.366	Positive charged surface: 311.068	Negative charged surface: 293.248	Volume: 333.125
Hydrophobic surface: 549.633	Hydrophilic surface: 61.733

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.