MMsINC Database Search


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MMsINC code: MMs01235375

Type: Neutral
Formula: C₁₈H₁₄BrN₅

SMILES:

Brc1ccccc1Nc1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C18H14BrN5/c19-15-8-4-5-9-16(15)23-17-14-10-22-24(18(14)21-12-20-17)11-13-6-2-1-3-7-13/h1-10,12H,11H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2617 kcal/mol

Physical Properties
Molecular Weight: 380.249 g/mol	logS: -6.01884	SlogP: 4.6471	Reactive groups: 0

Topological Properties
Globularity: 0.067246	Sterimol/B1: 2.23504	Sterimol/B2: 3.26581	Sterimol/B3: 5.34326
Sterimol/B4: 6.28349	Sterimol/L: 16.2441

Surface and Volume Properties
Accessible surface: 588.725	Positive charged surface: 323.421	Negative charged surface: 259.942	Volume: 317.5
Hydrophobic surface: 514.399	Hydrophilic surface: 74.326

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.