MMsINC Database Search


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MMsINC code: MMs02554536

Type: Neutral
Formula: C₁₇H₁₆BrN₃

SMILES:

Brc1cc2c(ncnc2Nc2c(cccc2C)CC)cc1

InChI:

InChI=1/C17H16BrN3/c1-3-12-6-4-5-11(2)16(12)21-17-14-9-13(18)7-8-15(14)19-10-20-17/h4-10H,3H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5834 kcal/mol

Physical Properties
Molecular Weight: 342.24 g/mol	logS: -5.99255	SlogP: 5.00669	Reactive groups: 0

Topological Properties
Globularity: 0.175084	Sterimol/B1: 2.47676	Sterimol/B2: 3.13578	Sterimol/B3: 6.09933
Sterimol/B4: 7.3386	Sterimol/L: 14.1875

Surface and Volume Properties
Accessible surface: 531.608	Positive charged surface: 272.966	Negative charged surface: 255.295	Volume: 297.5
Hydrophobic surface: 454.792	Hydrophilic surface: 76.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.