MMsINC Database Search


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MMsINC code: MMs00649285

Type: Neutral
Formula: C₁₉H₁₃BrN₄O

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H13BrN4O/c20-14-9-13(10-21-11-14)19(25)22-15-7-5-12(6-8-15)18-23-16-3-1-2-4-17(16)24-18/h1-11H,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.486 kcal/mol

Physical Properties
Molecular Weight: 393.244 g/mol	logS: -6.29248	SlogP: 4.6397	Reactive groups: 0

Topological Properties
Globularity: 0.00678669	Sterimol/B1: 2.7507	Sterimol/B2: 2.89182	Sterimol/B3: 3.97344
Sterimol/B4: 4.66044	Sterimol/L: 20.4728

Surface and Volume Properties
Accessible surface: 611.261	Positive charged surface: 310.382	Negative charged surface: 300.879	Volume: 326
Hydrophobic surface: 523.844	Hydrophilic surface: 87.417

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.