MMsINC Database Search


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MMsINC code: MMs01541326

Type: Tautomer
Formula: C₁₇H₁₃Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)COC(=O)c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C17H13Cl2N3O3/c18-12-5-4-11(13(19)7-12)8-20-16(23)10-25-17(24)14-9-22-6-2-1-3-15(22)21-14/h1-7,9H,8,10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8223 kcal/mol

Physical Properties
Molecular Weight: 378.215 g/mol	logS: -4.55942	SlogP: 3.427	Reactive groups: 0

Topological Properties
Globularity: 0.0244236	Sterimol/B1: 2.74548	Sterimol/B2: 3.72826	Sterimol/B3: 4.38351
Sterimol/B4: 5.49124	Sterimol/L: 21.6323

Surface and Volume Properties
Accessible surface: 631.466	Positive charged surface: 289.405	Negative charged surface: 342.06	Volume: 322
Hydrophobic surface: 498.879	Hydrophilic surface: 132.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01541325
ENAMINE-ZINC04485140