MMsINC Database Search


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MMsINC code: MMs01636144

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₄

SMILES:

Brc1ccc(cc1)C(=O)NNC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C16H15BrN2O4/c1-22-12-7-8-13(14(9-12)23-2)16(21)19-18-15(20)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.708 kcal/mol

Physical Properties
Molecular Weight: 379.21 g/mol	logS: -4.77455	SlogP: 2.5411	Reactive groups: 0

Topological Properties
Globularity: 0.00402598	Sterimol/B1: 1.969	Sterimol/B2: 2.3748	Sterimol/B3: 2.37622
Sterimol/B4: 8.22979	Sterimol/L: 19.6157

Surface and Volume Properties
Accessible surface: 600.931	Positive charged surface: 336.221	Negative charged surface: 264.71	Volume: 307.375
Hydrophobic surface: 495.91	Hydrophilic surface: 105.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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.