MMsINC Database Search


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MMsINC code: MMs00287450

Type: Neutral
Formula: C₁₂H₁₇BrN₂O

SMILES:

Brc1ccccc1NC(=O)NCCCCC

InChI:

InChI=1/C12H17BrN2O/c1-2-3-6-9-14-12(16)15-11-8-5-4-7-10(11)13/h4-5,7-8H,2-3,6,9H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3471 kcal/mol

Physical Properties
Molecular Weight: 285.185 g/mol	logS: -4.078	SlogP: 3.7608	Reactive groups: 0

Topological Properties
Globularity: 0.0191494	Sterimol/B1: 2.53213	Sterimol/B2: 2.97794	Sterimol/B3: 3.62467
Sterimol/B4: 5.61637	Sterimol/L: 17.1962

Surface and Volume Properties
Accessible surface: 507.436	Positive charged surface: 303.839	Negative charged surface: 203.597	Volume: 248
Hydrophobic surface: 428.795	Hydrophilic surface: 78.641

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