MMsINC Database Search


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MMsINC code: MMs01974341

Type: Neutral
Formula: C₁₀H₁₁BrN₂O₂

SMILES:

Brc1cc(cnc1)C(=O)N1CCOCC1

InChI:

InChI=1/C10H11BrN2O2/c11-9-5-8(6-12-7-9)10(14)13-1-3-15-4-2-13/h5-7H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8552 kcal/mol

Physical Properties
Molecular Weight: 271.114 g/mol	logS: -1.54875	SlogP: 1.3165	Reactive groups: 0

Topological Properties
Globularity: 0.127861	Sterimol/B1: 2.51854	Sterimol/B2: 4.07642	Sterimol/B3: 4.08032
Sterimol/B4: 4.48558	Sterimol/L: 12.2177

Surface and Volume Properties
Accessible surface: 421.416	Positive charged surface: 267.316	Negative charged surface: 154.101	Volume: 210.5
Hydrophobic surface: 357.538	Hydrophilic surface: 63.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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.