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MMsINC code: MMs02928424

Type: Tautomer
Formula: C₁₅H₁₄Cl₂N₄O₂

SMILES:

Clc1cc(cc(Cl)c1)C(=O)\C=C/Nc1cn(nc1C(=O)N)CC

InChI:

InChI=1/C15H14Cl2N4O2/c1-2-21-8-12(14(20-21)15(18)23)19-4-3-13(22)9-5-10(16)7-11(17)6-9/h3-8,19H,2H2,1H3,(H2,18,23)/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4702 kcal/mol

Physical Properties
Molecular Weight: 353.209 g/mol	logS: -4.08404	SlogP: 3.3836	Reactive groups: 1

Topological Properties
Globularity: 0.0110523	Sterimol/B1: 2.4382	Sterimol/B2: 3.57431	Sterimol/B3: 3.73539
Sterimol/B4: 6.82948	Sterimol/L: 17.6169

Surface and Volume Properties
Accessible surface: 590.821	Positive charged surface: 286.266	Negative charged surface: 304.554	Volume: 303.375
Hydrophobic surface: 412.071	Hydrophilic surface: 178.75

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02928423
PUBCHEM-ZINC02794721