MMsINC Database Search


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MMsINC code: MMs02124094

Type: Neutral
Formula: C₁₆H₁₃BrN₄

SMILES:

Brc1ccc(\N=C\c2ccc(-n3ncnc3)cc2)cc1C

InChI:

InChI=1/C16H13BrN4/c1-12-8-14(4-7-16(12)17)19-9-13-2-5-15(6-3-13)21-11-18-10-20-21/h2-11H,1H3/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5304 kcal/mol

Physical Properties
Molecular Weight: 341.212 g/mol	logS: -4.87685	SlogP: 4.08882	Reactive groups: 0

Topological Properties
Globularity: 0.0188271	Sterimol/B1: 2.11342	Sterimol/B2: 2.22598	Sterimol/B3: 3.45194
Sterimol/B4: 5.71649	Sterimol/L: 19.0964

Surface and Volume Properties
Accessible surface: 554.021	Positive charged surface: 291.353	Negative charged surface: 262.668	Volume: 289.5
Hydrophobic surface: 465.481	Hydrophilic surface: 88.54

Pharmacophoric Properties
Hydrogen bond donors: 0	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.