MMsINC Database Search


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MMsINC code: MMs00061503

Type: Neutral
Formula: C₁₇H₁₃BrN₂O

SMILES:

Brc1ccc(nc1)NC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H13BrN2O/c18-14-8-9-16(19-11-14)20-17(21)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-9,11H,10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0679 kcal/mol

Physical Properties
Molecular Weight: 341.208 g/mol	logS: -5.43773	SlogP: 4.17847	Reactive groups: 0

Topological Properties
Globularity: 0.124527	Sterimol/B1: 2.41991	Sterimol/B2: 3.50498	Sterimol/B3: 4.55157
Sterimol/B4: 7.11009	Sterimol/L: 15.3576

Surface and Volume Properties
Accessible surface: 544.01	Positive charged surface: 270.468	Negative charged surface: 264.7	Volume: 285.5
Hydrophobic surface: 493.496	Hydrophilic surface: 50.514

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.