MMsINC Database Search


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MMsINC code: MMs00400295

Type: Tautomer
Formula: C₁₇H₁₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)\C=C(\NNC(=O)c2ccccc2O)/C)ccc1

InChI:

InChI=1/C17H16ClN3O3/c1-11(9-16(23)19-13-6-4-5-12(18)10-13)20-21-17(24)14-7-2-3-8-15(14)22/h2-10,20,22H,1H3,(H,19,23)(H,21,24)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.866 kcal/mol

Physical Properties
Molecular Weight: 345.786 g/mol	logS: -4.1758	SlogP: 2.8225	Reactive groups: 0

Topological Properties
Globularity: 0.0265577	Sterimol/B1: 2.30454	Sterimol/B2: 2.65652	Sterimol/B3: 4.9383
Sterimol/B4: 8.12768	Sterimol/L: 18.2734

Surface and Volume Properties
Accessible surface: 603.204	Positive charged surface: 303.506	Negative charged surface: 299.698	Volume: 311.5
Hydrophobic surface: 468.632	Hydrophilic surface: 134.572

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs00400294
ASINEX-ZINC04904275