MMsINC Database Search


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MMsINC code: MMs00355584

Type: Neutral
Formula: C₁₈H₁₃BrN₆

SMILES:

Brc1ccc(cc1)\C=N\Nc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C18H13BrN6/c19-14-8-6-13(7-9-14)10-22-24-17-16-11-23-25(18(16)21-12-20-17)15-4-2-1-3-5-15/h1-12H,(H,20,21,24)/b22-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.633 kcal/mol

Physical Properties
Molecular Weight: 393.248 g/mol	logS: -6.07651	SlogP: 4.024	Reactive groups: 0

Topological Properties
Globularity: 0.00646575	Sterimol/B1: 2.62746	Sterimol/B2: 2.72942	Sterimol/B3: 3.91403
Sterimol/B4: 4.96517	Sterimol/L: 21.1618

Surface and Volume Properties
Accessible surface: 621.308	Positive charged surface: 328.96	Negative charged surface: 286.325	Volume: 330.75
Hydrophobic surface: 511.34	Hydrophilic surface: 109.968

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.