MMsINC Database Search


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MMsINC code: MMs01605967

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)C2=CC(=O)Nc3c2cccc3)c(OC)cc1

InChI:

InChI=1/C17H13ClN2O3/c1-23-15-7-6-10(18)8-14(15)20-17(22)12-9-16(21)19-13-5-3-2-4-11(12)13/h2-9H,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0278 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -5.00588	SlogP: 3.3228	Reactive groups: 0

Topological Properties
Globularity: 0.00519002	Sterimol/B1: 2.37041	Sterimol/B2: 2.61966	Sterimol/B3: 3.46436
Sterimol/B4: 8.46164	Sterimol/L: 14.7208

Surface and Volume Properties
Accessible surface: 545.376	Positive charged surface: 288.552	Negative charged surface: 256.824	Volume: 287.875
Hydrophobic surface: 441.566	Hydrophilic surface: 103.81

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.