MMsINC Database Search


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MMsINC code: MMs01694907

Type: Neutral
Formula: C₁₅H₁₃BrN₄O₄

SMILES:

Brc1cc2OCOc2cc1Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C15H13BrN4O4/c1-18-13-12(14(21)19(2)15(18)22)20(6-17-13)5-8-3-10-11(4-9(8)16)24-7-23-10/h3-4,6H,5,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.002 kcal/mol

Physical Properties
Molecular Weight: 393.197 g/mol	logS: -3.50172	SlogP: 2.3308	Reactive groups: 0

Topological Properties
Globularity: 0.121246	Sterimol/B1: 2.17793	Sterimol/B2: 4.8298	Sterimol/B3: 5.42977
Sterimol/B4: 6.04308	Sterimol/L: 13.9661

Surface and Volume Properties
Accessible surface: 531.499	Positive charged surface: 356.262	Negative charged surface: 175.237	Volume: 300.625
Hydrophobic surface: 384.568	Hydrophilic surface: 146.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules: no related molecules available.