MMsINC Database Search


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MMsINC code: MMs01537473

Type: Neutral
Formula: C₁₆H₁₀BrN₃O

SMILES:

Brc1cc2C=C(C(Oc2cc1)=N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H10BrN3O/c17-10-5-6-14-9(7-10)8-11(15(18)21-14)16-19-12-3-1-2-4-13(12)20-16/h1-8,18H,(H,19,20)/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8245 kcal/mol

Physical Properties
Molecular Weight: 340.18 g/mol	logS: -6.09116	SlogP: 4.23567	Reactive groups: 0

Topological Properties
Globularity: 0.0037395	Sterimol/B1: 2.39789	Sterimol/B2: 2.62101	Sterimol/B3: 4.61873
Sterimol/B4: 5.03015	Sterimol/L: 16.4627

Surface and Volume Properties
Accessible surface: 528.912	Positive charged surface: 248.414	Negative charged surface: 280.498	Volume: 272.25
Hydrophobic surface: 429.534	Hydrophilic surface: 99.378

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.