MMsINC Database Search


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MMsINC code: MMs02261501

Type: Neutral
Formula: C₁₁H₁₁BrN₂O

SMILES:

BrCCCN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C11H11BrN2O/c12-6-3-7-14-8-13-10-5-2-1-4-9(10)11(14)15/h1-2,4-5,8H,3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7915 kcal/mol

Physical Properties
Molecular Weight: 267.126 g/mol	logS: -3.27704	SlogP: 2.5872	Reactive groups: 1

Topological Properties
Globularity: 0.0518455	Sterimol/B1: 2.83911	Sterimol/B2: 3.04757	Sterimol/B3: 3.96248
Sterimol/B4: 5.02619	Sterimol/L: 14.2043

Surface and Volume Properties
Accessible surface: 439.102	Positive charged surface: 230.937	Negative charged surface: 208.165	Volume: 217.75
Hydrophobic surface: 280.714	Hydrophilic surface: 158.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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.