MMsINC Database Search


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MMsINC code: MMs02771961

Type: Neutral
Formula: C₁₈H₁₄BrN₃O

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C18H14BrN3O/c19-16-10-15(11-21-12-16)18(23)22-17-3-1-13(2-4-17)9-14-5-7-20-8-6-14/h1-8,10-12H,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.499 kcal/mol

Physical Properties
Molecular Weight: 368.234 g/mol	logS: -4.04536	SlogP: 4.08217	Reactive groups: 0

Topological Properties
Globularity: 0.0607166	Sterimol/B1: 2.96584	Sterimol/B2: 3.04001	Sterimol/B3: 4.58526
Sterimol/B4: 5.06759	Sterimol/L: 17.8863

Surface and Volume Properties
Accessible surface: 580.969	Positive charged surface: 338.291	Negative charged surface: 242.678	Volume: 311.25
Hydrophobic surface: 510.798	Hydrophilic surface: 70.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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.