MMsINC Database Search


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MMsINC code: MMs02264645

Type: Neutral
Formula: C₁₂H₁₅BrN₂O

SMILES:

BrCCNC(=O)NC1CC1c1ccccc1

InChI:

InChI=1/C12H15BrN2O/c13-6-7-14-12(16)15-11-8-10(11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H2,14,15,16)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4282 kcal/mol

Physical Properties
Molecular Weight: 283.169 g/mol	logS: -2.7524	SlogP: 2.2366	Reactive groups: 1

Topological Properties
Globularity: 0.115744	Sterimol/B1: 2.51269	Sterimol/B2: 3.46006	Sterimol/B3: 3.72234
Sterimol/B4: 7.31942	Sterimol/L: 14.2666

Surface and Volume Properties
Accessible surface: 499.654	Positive charged surface: 269.24	Negative charged surface: 230.415	Volume: 244.25
Hydrophobic surface: 325.586	Hydrophilic surface: 174.068

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

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.