MMsINC Database Search


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MMsINC code: MMs01268597

Type: Neutral
Formula: C₁₃H₁₂BrN₃O₂

SMILES:

Brc1ccc(nc1)NC(=O)Nc1ccccc1OC

InChI:

InChI=1/C13H12BrN3O2/c1-19-11-5-3-2-4-10(11)16-13(18)17-12-7-6-9(14)8-15-12/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3561 kcal/mol

Physical Properties
Molecular Weight: 322.162 g/mol	logS: -3.44594	SlogP: 3.4967	Reactive groups: 0

Topological Properties
Globularity: 0.018784	Sterimol/B1: 2.53508	Sterimol/B2: 2.56868	Sterimol/B3: 3.07779
Sterimol/B4: 7.08122	Sterimol/L: 15.9617

Surface and Volume Properties
Accessible surface: 518.768	Positive charged surface: 304.486	Negative charged surface: 214.282	Volume: 258.875
Hydrophobic surface: 440.708	Hydrophilic surface: 78.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.