MMsINC Database Search


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MMsINC code: MMs00588020

Type: Neutral
Formula: C₁₅H₁₂BrN₃O

SMILES:

Brc1cc2c(ncnc2Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C15H12BrN3O/c1-20-12-5-3-11(4-6-12)19-15-13-8-10(16)2-7-14(13)17-9-18-15/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5069 kcal/mol

Physical Properties
Molecular Weight: 330.185 g/mol	logS: -5.20677	SlogP: 4.1445	Reactive groups: 0

Topological Properties
Globularity: 0.0181361	Sterimol/B1: 2.53978	Sterimol/B2: 3.04366	Sterimol/B3: 5.22345
Sterimol/B4: 5.27281	Sterimol/L: 16.3778

Surface and Volume Properties
Accessible surface: 517.891	Positive charged surface: 285.543	Negative charged surface: 226.386	Volume: 270
Hydrophobic surface: 431.588	Hydrophilic surface: 86.303

Pharmacophoric Properties
Hydrogen bond donors: 1	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.