MMsINC Database Search


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MMsINC code: MMs02712152

Type: Neutral
Formula: C₁₃H₁₁BrClN₃O

SMILES:

Brc1cc(Cl)c(NC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C13H11BrClN3O/c14-10-3-4-12(11(15)6-10)18-13(19)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2701 kcal/mol

Physical Properties
Molecular Weight: 340.608 g/mol	logS: -3.76263	SlogP: 4.0856	Reactive groups: 0

Topological Properties
Globularity: 0.0423785	Sterimol/B1: 2.34258	Sterimol/B2: 3.50322	Sterimol/B3: 4.53094
Sterimol/B4: 5.25832	Sterimol/L: 17.6484

Surface and Volume Properties
Accessible surface: 528.072	Positive charged surface: 258.586	Negative charged surface: 269.486	Volume: 267.375
Hydrophobic surface: 451.428	Hydrophilic surface: 76.644

Pharmacophoric Properties
Hydrogen bond donors: 2	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.