MMsINC Database Search


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MMsINC code: MMs03759733

Type: Neutral
Formula: C₁₄H₁₃Cl₂N₃O₂

SMILES:

Clc1ccc(Cl)cc1N\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C14H13Cl2N3O2/c1-8-14(21)11(9(7-20)5-17-8)6-18-19-13-4-10(15)2-3-12(13)16/h2-6,19-21H,7H2,1H3/b18-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2025 kcal/mol

Physical Properties
Molecular Weight: 326.183 g/mol	logS: -2.93981	SlogP: 3.60712	Reactive groups: 0

Topological Properties
Globularity: 0.00904714	Sterimol/B1: 1.969	Sterimol/B2: 2.44574	Sterimol/B3: 2.51618
Sterimol/B4: 8.5578	Sterimol/L: 14.5891

Surface and Volume Properties
Accessible surface: 542.608	Positive charged surface: 292.704	Negative charged surface: 249.904	Volume: 281.5
Hydrophobic surface: 424.158	Hydrophilic surface: 118.45

Pharmacophoric Properties
Hydrogen bond donors: 3	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.