MMsINC Database Search


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MMsINC code: MMs03223905

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₄

SMILES:

Brc1cc(C(=O)N\N=C\c2cc(OC)c(O)cc2)c(O)cc1

InChI:

InChI=1/C15H13BrN2O4/c1-22-14-6-9(2-4-13(14)20)8-17-18-15(21)11-7-10(16)3-5-12(11)19/h2-8,19-20H,1H3,(H,18,21)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.496 kcal/mol

Physical Properties
Molecular Weight: 365.183 g/mol	logS: -3.95502	SlogP: 2.6328	Reactive groups: 0

Topological Properties
Globularity: 0.00399518	Sterimol/B1: 2.36281	Sterimol/B2: 2.38595	Sterimol/B3: 3.50794
Sterimol/B4: 6.99929	Sterimol/L: 16.8133

Surface and Volume Properties
Accessible surface: 578.205	Positive charged surface: 318.157	Negative charged surface: 260.048	Volume: 290.375
Hydrophobic surface: 407.474	Hydrophilic surface: 170.731

Pharmacophoric Properties
Hydrogen bond donors: 3	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.