MMsINC Database Search


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MMsINC code: MMs00599581

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1c2c(nccc2)c(\N=C\c2cc(OC)ccc2O)cc1

InChI:

InChI=1/C17H13ClN2O2/c1-22-12-4-7-16(21)11(9-12)10-20-15-6-5-14(18)13-3-2-8-19-17(13)15/h2-10,21H,1H3/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.711 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.32088	SlogP: 4.353	Reactive groups: 0

Topological Properties
Globularity: 0.0410312	Sterimol/B1: 2.08692	Sterimol/B2: 4.36693	Sterimol/B3: 4.49809
Sterimol/B4: 5.31495	Sterimol/L: 16.7651

Surface and Volume Properties
Accessible surface: 547.049	Positive charged surface: 335.881	Negative charged surface: 205.764	Volume: 284.25
Hydrophobic surface: 471.614	Hydrophilic surface: 75.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.