MMsINC Database Search


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MMsINC code: MMs00607682

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccc(Oc2cccnc2)cc1

InChI:

InChI=1/C18H13ClN2O2/c19-17-6-2-1-5-16(17)18(22)21-13-7-9-14(10-8-13)23-15-4-3-11-20-12-15/h1-12H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.982 kcal/mol

Physical Properties
Molecular Weight: 324.767 g/mol	logS: -4.61373	SlogP: 4.7796	Reactive groups: 0

Topological Properties
Globularity: 0.0655011	Sterimol/B1: 2.95855	Sterimol/B2: 3.0545	Sterimol/B3: 4.90491
Sterimol/B4: 5.66294	Sterimol/L: 17.6217

Surface and Volume Properties
Accessible surface: 556.436	Positive charged surface: 310.381	Negative charged surface: 246.055	Volume: 296
Hydrophobic surface: 512.924	Hydrophilic surface: 43.512

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.