MMsINC Database Search


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MMsINC code: MMs01343769

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂

SMILES:

Clc1cc2nc(oc2cc1)Nc1ccccc1OCC

InChI:

InChI=1/C15H13ClN2O2/c1-2-19-13-6-4-3-5-11(13)17-15-18-12-9-10(16)7-8-14(12)20-15/h3-9H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1912 kcal/mol

Physical Properties
Molecular Weight: 288.734 g/mol	logS: -5.34883	SlogP: 4.6235	Reactive groups: 0

Topological Properties
Globularity: 0.00978117	Sterimol/B1: 2.01077	Sterimol/B2: 2.35444	Sterimol/B3: 2.50093
Sterimol/B4: 7.61613	Sterimol/L: 16.7205

Surface and Volume Properties
Accessible surface: 523.372	Positive charged surface: 287.776	Negative charged surface: 235.596	Volume: 260.25
Hydrophobic surface: 434.358	Hydrophilic surface: 89.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.