MMsINC Database Search


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MMsINC code: MMs00087162

Type: Neutral
Formula: C₁₁H₁₁BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2NC(=O)CC2)ccc1

InChI:

InChI=1/C11H11BrN2O2/c12-7-2-1-3-8(6-7)13-11(16)9-4-5-10(15)14-9/h1-3,6,9H,4-5H2,(H,13,16)(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8537 kcal/mol

Physical Properties
Molecular Weight: 283.125 g/mol	logS: -3.08246	SlogP: 1.6662	Reactive groups: 0

Topological Properties
Globularity: 0.0381506	Sterimol/B1: 2.51335	Sterimol/B2: 2.75588	Sterimol/B3: 3.24747
Sterimol/B4: 5.90282	Sterimol/L: 14.0187

Surface and Volume Properties
Accessible surface: 455.405	Positive charged surface: 225.262	Negative charged surface: 230.143	Volume: 220
Hydrophobic surface: 339.544	Hydrophilic surface: 115.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.