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MMsINC code: MMs00549109

Type: Tautomer
Formula: C₁₇H₁₅Cl₂N₃O₃

SMILES:

Clc1cc(NC(=O)\C=C(\NNC(=O)c2ccccc2O)/C)ccc1Cl

InChI:

InChI=1/C17H15Cl2N3O3/c1-10(21-22-17(25)12-4-2-3-5-15(12)23)8-16(24)20-11-6-7-13(18)14(19)9-11/h2-9,21,23H,1H3,(H,20,24)(H,22,25)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.778 kcal/mol

Physical Properties
Molecular Weight: 380.231 g/mol	logS: -4.91009	SlogP: 3.4759	Reactive groups: 0

Topological Properties
Globularity: 0.0263869	Sterimol/B1: 2.3039	Sterimol/B2: 2.66999	Sterimol/B3: 4.92682
Sterimol/B4: 8.1399	Sterimol/L: 19.4769

Surface and Volume Properties
Accessible surface: 624.701	Positive charged surface: 287.377	Negative charged surface: 337.324	Volume: 324.75
Hydrophobic surface: 490.129	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:

MMs00549108
CHEMBLOCK-ZINC04358509