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MMsINC code: MMs01541318

Type: Tautomer
Formula: C₁₉H₁₈BrN₃O₃

SMILES:

Brc1ccc(cc1)C(NC(=O)COC(=O)c1nc2n(c1)C=CC=C2)CC

InChI:

InChI=1/C19H18BrN3O3/c1-2-15(13-6-8-14(20)9-7-13)22-18(24)12-26-19(25)16-11-23-10-4-3-5-17(23)21-16/h3-11,15H,2,12H2,1H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.941 kcal/mol

Physical Properties
Molecular Weight: 416.275 g/mol	logS: -4.71021	SlogP: 3.6629	Reactive groups: 0

Topological Properties
Globularity: 0.0404168	Sterimol/B1: 2.13656	Sterimol/B2: 2.34869	Sterimol/B3: 5.40526
Sterimol/B4: 6.63632	Sterimol/L: 21.5454

Surface and Volume Properties
Accessible surface: 666.105	Positive charged surface: 335.8	Negative charged surface: 330.305	Volume: 350.625
Hydrophobic surface: 537.608	Hydrophilic surface: 128.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01541317
ENAMINE-ZINC04485136