MMsINC Database Search


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MMsINC code: MMs00764473

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1OC(C(O\N=C(/N)\c1cccnc1)=O)C

InChI:

InChI=1/C15H13Cl2N3O3/c1-9(22-13-5-4-11(16)7-12(13)17)15(21)23-20-14(18)10-3-2-6-19-8-10/h2-9H,1H3,(H2,18,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.584 kcal/mol

Physical Properties
Molecular Weight: 354.193 g/mol	logS: -4.5427	SlogP: 3.0194	Reactive groups: 0

Topological Properties
Globularity: 0.0293799	Sterimol/B1: 2.38469	Sterimol/B2: 2.78326	Sterimol/B3: 5.07046
Sterimol/B4: 6.33831	Sterimol/L: 19.1987

Surface and Volume Properties
Accessible surface: 586.736	Positive charged surface: 300.657	Negative charged surface: 286.079	Volume: 298
Hydrophobic surface: 448.795	Hydrophilic surface: 137.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.