MMsINC Database Search


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MMsINC code: MMs00171448

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₃

SMILES:

Clc1ccc(OCC(=O)Nc2cc3nc(oc3cc2)-c2ccncc2)cc1

InChI:

InChI=1/C20H14ClN3O3/c21-14-1-4-16(5-2-14)26-12-19(25)23-15-3-6-18-17(11-15)24-20(27-18)13-7-9-22-10-8-13/h1-11H,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1738 kcal/mol

Physical Properties
Molecular Weight: 379.803 g/mol	logS: -6.22351	SlogP: 4.5607	Reactive groups: 0

Topological Properties
Globularity: 0.00814051	Sterimol/B1: 2.097	Sterimol/B2: 3.30948	Sterimol/B3: 3.33848
Sterimol/B4: 7.22724	Sterimol/L: 22.258

Surface and Volume Properties
Accessible surface: 645.37	Positive charged surface: 367.979	Negative charged surface: 277.391	Volume: 338
Hydrophobic surface: 537.947	Hydrophilic surface: 107.423

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.