MMsINC Database Search


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MMsINC code: MMs02752854

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₂

SMILES:

Clc1nc2c(cccc2)c(c1)C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C16H11ClN2O2/c17-15-9-13(12-6-1-2-7-14(12)19-15)16(21)18-10-4-3-5-11(20)8-10/h1-9,20H,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2626 kcal/mol

Physical Properties
Molecular Weight: 298.729 g/mol	logS: -4.62701	SlogP: 3.8461	Reactive groups: 0

Topological Properties
Globularity: 0.0296334	Sterimol/B1: 2.50088	Sterimol/B2: 2.54339	Sterimol/B3: 3.47932
Sterimol/B4: 8.55093	Sterimol/L: 14.8099

Surface and Volume Properties
Accessible surface: 509.52	Positive charged surface: 239.688	Negative charged surface: 264.641	Volume: 264.375
Hydrophobic surface: 402.283	Hydrophilic surface: 107.237

Pharmacophoric Properties
Hydrogen bond donors: 2	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.