MMsINC Database Search


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MMsINC code: MMs00326495

Type: Neutral
Formula: C₁₉H₁₇BrN₄

SMILES:

Brc1ccc(cc1)/C(=N/Nc1nc(cc(n1)C)-c1ccccc1)/C

InChI:

InChI=1/C19H17BrN4/c1-13-12-18(16-6-4-3-5-7-16)22-19(21-13)24-23-14(2)15-8-10-17(20)11-9-15/h3-12H,1-2H3,(H,21,22,24)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0192 kcal/mol

Physical Properties
Molecular Weight: 381.277 g/mol	logS: -6.61663	SlogP: 5.05062	Reactive groups: 0

Topological Properties
Globularity: 0.00374551	Sterimol/B1: 1.97734	Sterimol/B2: 2.51206	Sterimol/B3: 2.51335
Sterimol/B4: 8.48291	Sterimol/L: 19.9066

Surface and Volume Properties
Accessible surface: 631.171	Positive charged surface: 313.641	Negative charged surface: 311.939	Volume: 336.875
Hydrophobic surface: 572.26	Hydrophilic surface: 58.911

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.