MMsINC Database Search


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MMsINC code: MMs01910197

Type: Neutral
Formula: C₁₈H₁₂BrN₅O₂

SMILES:

Brc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C18H12BrN5O2/c19-11-7-5-10(6-8-11)14-9-15(22-21-14)17(25)24-23-16-12-3-1-2-4-13(12)20-18(16)26/h1-9H,(H,21,22)(H,24,25)(H,20,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2089 kcal/mol

Physical Properties
Molecular Weight: 410.231 g/mol	logS: -6.26241	SlogP: 2.9254	Reactive groups: 0

Topological Properties
Globularity: 2.32987e-07	Sterimol/B1: 2.16473	Sterimol/B2: 2.16727	Sterimol/B3: 2.46069
Sterimol/B4: 5.86855	Sterimol/L: 21.9591

Surface and Volume Properties
Accessible surface: 626.337	Positive charged surface: 282.064	Negative charged surface: 344.274	Volume: 327
Hydrophobic surface: 427.805	Hydrophilic surface: 198.532

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.