MMsINC Database Search


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MMsINC code: MMs00356041

Type: Neutral
Formula: C₁₉H₁₅BrN₆

SMILES:

Brc1ccc(cc1)\C=N\Nc1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C19H15BrN6/c20-16-8-6-14(7-9-16)10-23-25-18-17-11-24-26(19(17)22-13-21-18)12-15-4-2-1-3-5-15/h1-11,13H,12H2,(H,21,22,25)/b23-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9495 kcal/mol

Physical Properties
Molecular Weight: 407.275 g/mol	logS: -6.02055	SlogP: 4.3495	Reactive groups: 0

Topological Properties
Globularity: 0.0495606	Sterimol/B1: 2.36914	Sterimol/B2: 3.4301	Sterimol/B3: 5.34121
Sterimol/B4: 5.70465	Sterimol/L: 20.0737

Surface and Volume Properties
Accessible surface: 655.31	Positive charged surface: 368.13	Negative charged surface: 281.818	Volume: 346.875
Hydrophobic surface: 532.05	Hydrophilic surface: 123.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.