MMsINC Database Search


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MMsINC code: MMs02362001

Type: Neutral
Formula: C₁₂H₁₂BrN₃O₂

SMILES:

BrC=1C(=O)NC(=O)NC=1NCCc1ccccc1

InChI:

InChI=1/C12H12BrN3O2/c13-9-10(15-12(18)16-11(9)17)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5963 kcal/mol

Physical Properties
Molecular Weight: 310.151 g/mol	logS: -3.5232	SlogP: 1.33097	Reactive groups: 0

Topological Properties
Globularity: 0.0742409	Sterimol/B1: 3.6171	Sterimol/B2: 3.61947	Sterimol/B3: 3.90809
Sterimol/B4: 5.83637	Sterimol/L: 14.9653

Surface and Volume Properties
Accessible surface: 488.502	Positive charged surface: 238.823	Negative charged surface: 249.679	Volume: 243.375
Hydrophobic surface: 328.251	Hydrophilic surface: 160.251

Pharmacophoric Properties
Hydrogen bond donors: 3	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.