MMsINC Database Search


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MMsINC code: MMs00059736

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₂

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C19H13ClN2O2/c20-15-8-9-17(22-19(24)14-7-4-10-21-12-14)16(11-15)18(23)13-5-2-1-3-6-13/h1-12H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.188 kcal/mol

Physical Properties
Molecular Weight: 336.778 g/mol	logS: -4.90383	SlogP: 4.2183	Reactive groups: 0

Topological Properties
Globularity: 0.160616	Sterimol/B1: 2.70382	Sterimol/B2: 3.06897	Sterimol/B3: 5.44549
Sterimol/B4: 9.58231	Sterimol/L: 14.7769

Surface and Volume Properties
Accessible surface: 553.82	Positive charged surface: 277.649	Negative charged surface: 276.171	Volume: 308.375
Hydrophobic surface: 482.144	Hydrophilic surface: 71.676

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.