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MMsINC code: MMs00781406

Type: Neutral
Formula: C₁₇H₁₃BrN₆

SMILES:

Brc1ccc(cc1)/C(=N\Nc1nc2[nH]c3c(c2nn1)cccc3)/C

InChI:

InChI=1/C17H13BrN6/c1-10(11-6-8-12(18)9-7-11)21-23-17-20-16-15(22-24-17)13-4-2-3-5-14(13)19-16/h2-9H,1H3,(H2,19,20,23,24)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.778 kcal/mol

Physical Properties
Molecular Weight: 381.237 g/mol	logS: -6.77076	SlogP: 4.1047	Reactive groups: 0

Topological Properties
Globularity: 0.00181284	Sterimol/B1: 1.969	Sterimol/B2: 2.16602	Sterimol/B3: 2.51202
Sterimol/B4: 7.41909	Sterimol/L: 19.7992

Surface and Volume Properties
Accessible surface: 596.222	Positive charged surface: 276.435	Negative charged surface: 313.38	Volume: 314.875
Hydrophobic surface: 474.335	Hydrophilic surface: 121.887

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.