MMsINC Database Search


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MMsINC code: MMs00849538

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)c1c(nn(c1O)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.082 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.60859	SlogP: 3.77072	Reactive groups: 0

Topological Properties
Globularity: 0.0891673	Sterimol/B1: 2.33737	Sterimol/B2: 3.09005	Sterimol/B3: 4.68833
Sterimol/B4: 7.71448	Sterimol/L: 15.8821

Surface and Volume Properties
Accessible surface: 538.405	Positive charged surface: 248.599	Negative charged surface: 289.806	Volume: 287
Hydrophobic surface: 461.18	Hydrophilic surface: 77.225

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.