MMsINC Database Search


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MMsINC code: MMs01232065

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(Oc2nc(nc(c2)C)-c2ccccc2O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4535 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.7531	SlogP: 4.60332	Reactive groups: 0

Topological Properties
Globularity: 0.0753656	Sterimol/B1: 2.28993	Sterimol/B2: 3.25534	Sterimol/B3: 3.58231
Sterimol/B4: 9.64909	Sterimol/L: 14.0521

Surface and Volume Properties
Accessible surface: 540.768	Positive charged surface: 280.109	Negative charged surface: 255.371	Volume: 284.625
Hydrophobic surface: 492.839	Hydrophilic surface: 47.929

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.