MMsINC Database Search


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MMsINC code: MMs02716719

Type: Neutral
Formula: C₁₅H₁₃BrN₄O₄

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1CC(OCc1ccccc1)=O

InChI:

InChI=1/C15H13BrN4O4/c1-19-12-11(13(22)18-15(19)23)20(14(16)17-12)7-10(21)24-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.07267 kcal/mol

Physical Properties
Molecular Weight: 393.197 g/mol	logS: -4.66252	SlogP: 2.2214	Reactive groups: 1

Topological Properties
Globularity: 0.032602	Sterimol/B1: 2.57095	Sterimol/B2: 4.02696	Sterimol/B3: 4.93141
Sterimol/B4: 5.4478	Sterimol/L: 17.788

Surface and Volume Properties
Accessible surface: 589.911	Positive charged surface: 317.14	Negative charged surface: 272.771	Volume: 304.75
Hydrophobic surface: 418.212	Hydrophilic surface: 171.699

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

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Ions/Tautomers related molecules: no related molecules available.