MMsINC Database Search


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MMsINC code: MMs00571586

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccccc1Cn1cc(c2c1cccc2)C(=O)C(=O)N

InChI:

InChI=1/C17H13ClN2O2/c18-14-7-3-1-5-11(14)9-20-10-13(16(21)17(19)22)12-6-2-4-8-15(12)20/h1-8,10H,9H2,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.199 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.65445	SlogP: 3.2774	Reactive groups: 0

Topological Properties
Globularity: 0.111149	Sterimol/B1: 2.75711	Sterimol/B2: 4.55998	Sterimol/B3: 5.02591
Sterimol/B4: 6.28102	Sterimol/L: 13.2328

Surface and Volume Properties
Accessible surface: 511.014	Positive charged surface: 258.217	Negative charged surface: 247.966	Volume: 284.375
Hydrophobic surface: 358.54	Hydrophilic surface: 152.474

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