MMsINC Database Search


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MMsINC code: MMs00325802

Type: Neutral
Formula: C₁₈H₁₅BrN₆

SMILES:

Brc1ccc(cc1)\C=N\Nc1nc2n(c3c(c2nn1)cccc3)CC

InChI:

InChI=1/C18H15BrN6/c1-2-25-15-6-4-3-5-14(15)16-17(25)21-18(24-22-16)23-20-11-12-7-9-13(19)10-8-12/h3-11H,2H2,1H3,(H,21,23,24)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.714 kcal/mol

Physical Properties
Molecular Weight: 395.264 g/mol	logS: -6.68582	SlogP: 4.4743	Reactive groups: 0

Topological Properties
Globularity: 0.0097427	Sterimol/B1: 2.04525	Sterimol/B2: 2.51129	Sterimol/B3: 3.41897
Sterimol/B4: 8.0961	Sterimol/L: 19.9833

Surface and Volume Properties
Accessible surface: 622.769	Positive charged surface: 318.37	Negative charged surface: 299.466	Volume: 333
Hydrophobic surface: 487.631	Hydrophilic surface: 135.138

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.