MMsINC Database Search


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MMsINC code: MMs00354173

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1cc2nc(oc2cc1)-c1cc(\N=C\c2cccc(C)c2O)ccc1

InChI:

InChI=1/C21H15ClN2O2/c1-13-4-2-6-15(20(13)25)12-23-17-7-3-5-14(10-17)21-24-18-11-16(22)8-9-19(18)26-21/h2-12,25H,1H3/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1613 kcal/mol

Physical Properties
Molecular Weight: 362.816 g/mol	logS: -7.1581	SlogP: 5.91282	Reactive groups: 0

Topological Properties
Globularity: 0.0267125	Sterimol/B1: 2.08574	Sterimol/B2: 2.49157	Sterimol/B3: 4.20843
Sterimol/B4: 8.57023	Sterimol/L: 19.9754

Surface and Volume Properties
Accessible surface: 629.885	Positive charged surface: 337.825	Negative charged surface: 292.06	Volume: 336.125
Hydrophobic surface: 548.585	Hydrophilic surface: 81.3

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.