MMsINC Database Search


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MMsINC code: MMs02197516

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1nc(nc(c1)-c1cc(OC)ccc1O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1349 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -6.10256	SlogP: 4.1782	Reactive groups: 0

Topological Properties
Globularity: 0.049993	Sterimol/B1: 2.08959	Sterimol/B2: 4.43752	Sterimol/B3: 5.0021
Sterimol/B4: 6.8243	Sterimol/L: 16.4865

Surface and Volume Properties
Accessible surface: 551.118	Positive charged surface: 296.978	Negative charged surface: 244.588	Volume: 286.375
Hydrophobic surface: 471.874	Hydrophilic surface: 79.244

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.