MMsINC Database Search


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MMsINC code: MMs03299989

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₂

SMILES:

Brc1ccccc1OC(C(=O)N\N=C\c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C18H16BrN3O2/c1-12(24-17-9-5-3-7-15(17)19)18(23)22-21-11-13-10-20-16-8-4-2-6-14(13)16/h2-12,20H,1H3,(H,22,23)/b21-11+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.514 kcal/mol

Physical Properties
Molecular Weight: 386.249 g/mol	logS: -5.32247	SlogP: 3.848	Reactive groups: 0

Topological Properties
Globularity: 0.0238933	Sterimol/B1: 2.38275	Sterimol/B2: 3.32109	Sterimol/B3: 4.548
Sterimol/B4: 6.95285	Sterimol/L: 18.6003

Surface and Volume Properties
Accessible surface: 616.953	Positive charged surface: 304.354	Negative charged surface: 306.378	Volume: 327.875
Hydrophobic surface: 476.204	Hydrophilic surface: 140.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.