MMsINC Database Search


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MMsINC code: MMs03348720

Type: Neutral
Formula: C₁₇H₁₅BrN₂O

SMILES:

BrC=1C=2C(=NC(=O)C=2Nc2ccc(cc2C)C)C=CC=1C

InChI:

InChI=1/C17H15BrN2O/c1-9-4-6-12(11(3)8-9)19-16-14-13(20-17(16)21)7-5-10(2)15(14)18/h4-8H,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.229 kcal/mol

Physical Properties
Molecular Weight: 343.224 g/mol	logS: -5.69547	SlogP: 4.29824	Reactive groups: 0

Topological Properties
Globularity: 0.108778	Sterimol/B1: 2.39933	Sterimol/B2: 3.53385	Sterimol/B3: 5.35426
Sterimol/B4: 5.37942	Sterimol/L: 14.5762

Surface and Volume Properties
Accessible surface: 514.341	Positive charged surface: 260.82	Negative charged surface: 253.522	Volume: 291.5
Hydrophobic surface: 439.977	Hydrophilic surface: 74.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.