MMsINC Database Search


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MMsINC code: MMs01908650

Type: Neutral
Formula: C₁₈H₁₆BrN₃O

SMILES:

Brc1ccc(cc1)C1=NNC(C1)c1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C18H16BrN3O/c1-23-13-6-7-16-14(8-13)15(10-20-16)18-9-17(21-22-18)11-2-4-12(19)5-3-11/h2-8,10,18,20,22H,9H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8735 kcal/mol

Physical Properties
Molecular Weight: 370.25 g/mol	logS: -4.71118	SlogP: 4.4732	Reactive groups: 0

Topological Properties
Globularity: 0.0652142	Sterimol/B1: 2.42252	Sterimol/B2: 3.33426	Sterimol/B3: 3.94379
Sterimol/B4: 6.62178	Sterimol/L: 17.9517

Surface and Volume Properties
Accessible surface: 588.808	Positive charged surface: 321.352	Negative charged surface: 263.101	Volume: 317.25
Hydrophobic surface: 483.753	Hydrophilic surface: 105.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.