MMsINC Database Search


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MMsINC code: MMs03774166

Type: Neutral
Formula: C₁₄H₁₄BrN₃O₄

SMILES:

Brc1cc(OCC(=O)NC=2N(C)C(=O)N(C)C(=O)C=2)ccc1

InChI:

InChI=1/C14H14BrN3O4/c1-17-11(7-13(20)18(2)14(17)21)16-12(19)8-22-10-5-3-4-9(15)6-10/h3-7H,8H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3389 kcal/mol

Physical Properties
Molecular Weight: 368.187 g/mol	logS: -3.66351	SlogP: 1.3093	Reactive groups: 0

Topological Properties
Globularity: 0.0423311	Sterimol/B1: 2.14532	Sterimol/B2: 2.2568	Sterimol/B3: 4.31809
Sterimol/B4: 6.11242	Sterimol/L: 17.2336

Surface and Volume Properties
Accessible surface: 554.484	Positive charged surface: 312.318	Negative charged surface: 242.165	Volume: 288.75
Hydrophobic surface: 428.732	Hydrophilic surface: 125.752

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.