MMsINC Database Search


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MMsINC code: MMs02674301

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₃

SMILES:

Clc1cc(NC(OCc2cccnc2)=O)c(OC)cc1

InChI:

InChI=1/C14H13ClN2O3/c1-19-13-5-4-11(15)7-12(13)17-14(18)20-9-10-3-2-6-16-8-10/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5157 kcal/mol

Physical Properties
Molecular Weight: 292.722 g/mol	logS: -2.95822	SlogP: 3.7587	Reactive groups: 0

Topological Properties
Globularity: 0.0397149	Sterimol/B1: 2.53713	Sterimol/B2: 3.33688	Sterimol/B3: 3.77186
Sterimol/B4: 8.66945	Sterimol/L: 15.8521

Surface and Volume Properties
Accessible surface: 529.972	Positive charged surface: 340.279	Negative charged surface: 189.693	Volume: 259.875
Hydrophobic surface: 447.009	Hydrophilic surface: 82.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.