MMsINC Database Search


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MMsINC code: MMs00548531

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ncccc1NC(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H11ClN2O3/c15-13-10(2-1-5-16-13)17-14(18)9-3-4-11-12(8-9)20-7-6-19-11/h1-5,8H,6-7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6191 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -3.39188	SlogP: 2.7585	Reactive groups: 0

Topological Properties
Globularity: 0.0168931	Sterimol/B1: 2.46939	Sterimol/B2: 2.59191	Sterimol/B3: 3.3955
Sterimol/B4: 6.14705	Sterimol/L: 16.341

Surface and Volume Properties
Accessible surface: 483.055	Positive charged surface: 288.501	Negative charged surface: 194.554	Volume: 252.125
Hydrophobic surface: 410.035	Hydrophilic surface: 73.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.