MMsINC Database Search


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MMsINC code: MMs00136439

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)CN1c2c(OC1=O)cccc2

InChI:

InChI=1/C15H11ClN2O3/c16-10-5-1-2-6-11(10)17-14(19)9-18-12-7-3-4-8-13(12)21-15(18)20/h1-8H,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.535 kcal/mol

Physical Properties
Molecular Weight: 302.717 g/mol	logS: -4.78709	SlogP: 3.2975	Reactive groups: 0

Topological Properties
Globularity: 0.124281	Sterimol/B1: 2.29395	Sterimol/B2: 3.90289	Sterimol/B3: 5.26987
Sterimol/B4: 5.51859	Sterimol/L: 14.5996

Surface and Volume Properties
Accessible surface: 505.556	Positive charged surface: 247.575	Negative charged surface: 257.982	Volume: 262.375
Hydrophobic surface: 407.372	Hydrophilic surface: 98.184

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.