MMsINC Database Search


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MMsINC code: MMs00287593

Type: Neutral
Formula: C₁₀H₁₁BrN₂O

SMILES:

Brc1ccccc1NC(=O)NCC=C

InChI:

InChI=1/C10H11BrN2O/c1-2-7-12-10(14)13-9-6-4-3-5-8(9)11/h2-6H,1,7H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1002 kcal/mol

Physical Properties
Molecular Weight: 255.115 g/mol	logS: -3.01481	SlogP: 2.7566	Reactive groups: 0

Topological Properties
Globularity: 0.0206358	Sterimol/B1: 2.097	Sterimol/B2: 3.40723	Sterimol/B3: 3.7421
Sterimol/B4: 5.50527	Sterimol/L: 14.5328

Surface and Volume Properties
Accessible surface: 440.477	Positive charged surface: 217.848	Negative charged surface: 222.629	Volume: 207.125
Hydrophobic surface: 323.498	Hydrophilic surface: 116.979

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.