MMsINC Database Search


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MMsINC code: MMs01570397

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₃

SMILES:

Clc1cc2nccc(N\N=C\c3ccc(O)c(O)c3O)c2cc1

InChI:

InChI=1/C16H12ClN3O3/c17-10-2-3-11-12(5-6-18-13(11)7-10)20-19-8-9-1-4-14(21)16(23)15(9)22/h1-8,21-23H,(H,18,20)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.1 kcal/mol

Physical Properties
Molecular Weight: 329.743 g/mol	logS: -3.24389	SlogP: 3.451	Reactive groups: 0

Topological Properties
Globularity: 0.0034857	Sterimol/B1: 2.1008	Sterimol/B2: 2.31542	Sterimol/B3: 2.65925
Sterimol/B4: 6.81384	Sterimol/L: 18.2517

Surface and Volume Properties
Accessible surface: 545.95	Positive charged surface: 305.914	Negative charged surface: 234.501	Volume: 285
Hydrophobic surface: 369.583	Hydrophilic surface: 176.367

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.