MMsINC Database Search


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MMsINC code: MMs03930047

Type: Neutral
Formula: C₁₆H₁₀BrN₃O

SMILES:

Brc1cc2[nH]c(nc2cc1)C1=Cc2c(OC1=N)cccc2

InChI:

InChI=1/C16H10BrN3O/c17-10-5-6-12-13(8-10)20-16(19-12)11-7-9-3-1-2-4-14(9)21-15(11)18/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)=65.5086 kcal/mol

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

Topological Properties
Globularity: 0.0034141	Sterimol/B1: 2.26129	Sterimol/B2: 2.56922	Sterimol/B3: 2.91762
Sterimol/B4: 6.12373	Sterimol/L: 17.4737

Surface and Volume Properties
Accessible surface: 524.012	Positive charged surface: 246.597	Negative charged surface: 277.415	Volume: 272.25
Hydrophobic surface: 429.31	Hydrophilic surface: 94.702

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.