MMsINC Database Search


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MMsINC code: MMs00783718

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(OC(CC)C(=O)Nc2cccnc2)ccc1

InChI:

InChI=1/C15H15ClN2O2/c1-2-14(20-13-7-3-5-11(16)9-13)15(19)18-12-6-4-8-17-10-12/h3-10,14H,2H2,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9313 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.43682	SlogP: 3.5311	Reactive groups: 0

Topological Properties
Globularity: 0.0638776	Sterimol/B1: 2.48434	Sterimol/B2: 2.82746	Sterimol/B3: 4.37828
Sterimol/B4: 7.2055	Sterimol/L: 16.2219

Surface and Volume Properties
Accessible surface: 520.751	Positive charged surface: 299.278	Negative charged surface: 221.473	Volume: 267.25
Hydrophobic surface: 444.732	Hydrophilic surface: 76.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.