MMsINC Database Search


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MMsINC code: MMs00920065

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NCCC

InChI:

InChI=1/C13H13ClN2O2/c1-2-6-15-13(17)11-8-12(18-16-11)9-4-3-5-10(14)7-9/h3-5,7-8H,2,6H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0304 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -3.98873	SlogP: 3.1348	Reactive groups: 0

Topological Properties
Globularity: 0.00754517	Sterimol/B1: 2.37566	Sterimol/B2: 2.37627	Sterimol/B3: 3.85674
Sterimol/B4: 4.74503	Sterimol/L: 17.4415

Surface and Volume Properties
Accessible surface: 499.824	Positive charged surface: 256.708	Negative charged surface: 243.116	Volume: 243
Hydrophobic surface: 396.094	Hydrophilic surface: 103.73

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.