MMsINC Database Search


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MMsINC code: MMs00889888

Type: Neutral
Formula: C₁₅H₁₁BrN₆

SMILES:

Brc1ccc(cc1)C1n2nnnc2NC(=C1)c1cccnc1

InChI:

InChI=1/C15H11BrN6/c16-12-5-3-10(4-6-12)14-8-13(11-2-1-7-17-9-11)18-15-19-20-21-22(14)15/h1-9,14H,(H,18,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3114 kcal/mol

Physical Properties
Molecular Weight: 355.199 g/mol	logS: -3.71593	SlogP: 2.9821	Reactive groups: 0

Topological Properties
Globularity: 0.138715	Sterimol/B1: 3.59397	Sterimol/B2: 4.26388	Sterimol/B3: 4.29325
Sterimol/B4: 6.36276	Sterimol/L: 14.7304

Surface and Volume Properties
Accessible surface: 528.281	Positive charged surface: 235.202	Negative charged surface: 258.729	Volume: 283.875
Hydrophobic surface: 428.349	Hydrophilic surface: 99.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.