MMsINC Database Search


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MMsINC code: MMs01006399

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1c(noc1C(=O)NCCc1ccccc1)C

InChI:

InChI=1/C13H13ClN2O2/c1-9-11(14)12(18-16-9)13(17)15-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4845 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -3.20733	SlogP: 2.60889	Reactive groups: 0

Topological Properties
Globularity: 0.0465001	Sterimol/B1: 3.35441	Sterimol/B2: 3.61992	Sterimol/B3: 3.62213
Sterimol/B4: 4.49732	Sterimol/L: 16.9279

Surface and Volume Properties
Accessible surface: 496.142	Positive charged surface: 265.648	Negative charged surface: 230.494	Volume: 243.5
Hydrophobic surface: 423.729	Hydrophilic surface: 72.413

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.