MMsINC Database Search


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MMsINC code: MMs01304004

Type: Tautomer
Formula: C₁₅H₁₈BrN₃O₃

SMILES:

Brc1cc(C(=O)C(=O)N2CCN(CC2)C)c(NC(=O)C)cc1

InChI:

InChI=1/C15H18BrN3O3/c1-10(20)17-13-4-3-11(16)9-12(13)14(21)15(22)19-7-5-18(2)6-8-19/h3-4,9H,5-8H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6963 kcal/mol

Physical Properties
Molecular Weight: 368.231 g/mol	logS: -3.10294	SlogP: 1.3642	Reactive groups: 0

Topological Properties
Globularity: 0.130655	Sterimol/B1: 2.16944	Sterimol/B2: 3.68609	Sterimol/B3: 5.08396
Sterimol/B4: 8.70643	Sterimol/L: 15.0436

Surface and Volume Properties
Accessible surface: 555.36	Positive charged surface: 337.954	Negative charged surface: 217.407	Volume: 304.625
Hydrophobic surface: 456.198	Hydrophilic surface: 99.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01304003
ENAMINE-ZINC03200010