MMsINC Database Search


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MMsINC code: MMs02174804

Type: Neutral
Formula: C₁₉H₁₃Cl₂N₃O₃

SMILES:

Clc1cncc(Cl)c1Oc1ccc(cc1)/C(=N/OC(=O)c1ccccc1)/N

InChI:

InChI=1/C19H13Cl2N3O3/c20-15-10-23-11-16(21)17(15)26-14-8-6-12(7-9-14)18(22)24-27-19(25)13-4-2-1-3-5-13/h1-11H,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.129 kcal/mol

Physical Properties
Molecular Weight: 402.237 g/mol	logS: -5.92138	SlogP: 4.658	Reactive groups: 0

Topological Properties
Globularity: 0.0303893	Sterimol/B1: 3.61796	Sterimol/B2: 4.76083	Sterimol/B3: 4.76561
Sterimol/B4: 5.77964	Sterimol/L: 18.6188

Surface and Volume Properties
Accessible surface: 635.635	Positive charged surface: 307.295	Negative charged surface: 328.34	Volume: 346.625
Hydrophobic surface: 519.519	Hydrophilic surface: 116.116

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.