MMsINC Database Search


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MMsINC code: MMs02707528

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1cc2NC(=O)/C(/c2cc1)=C\c1cc([nH]c1C)C

InChI:

InChI=1/C15H13ClN2O/c1-8-5-10(9(2)17-8)6-13-12-4-3-11(16)7-14(12)18-15(13)19/h3-7,17H,1-2H3,(H,18,19)/b13-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7829 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -3.79697	SlogP: 3.77764	Reactive groups: 0

Topological Properties
Globularity: 0.0366909	Sterimol/B1: 2.21741	Sterimol/B2: 2.27578	Sterimol/B3: 3.35055
Sterimol/B4: 6.7108	Sterimol/L: 15.6971

Surface and Volume Properties
Accessible surface: 490.784	Positive charged surface: 262.259	Negative charged surface: 228.524	Volume: 253.75
Hydrophobic surface: 394.221	Hydrophilic surface: 96.563

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.