MMsINC Database Search


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MMsINC code: MMs01063191

Type: Neutral
Formula: C₁₆H₁₄BrN₅

SMILES:

Brc1cc(ccc1)C1n2ncnc2NC(C1)c1cccnc1

InChI:

InChI=1/C16H14BrN5/c17-13-5-1-3-11(7-13)15-8-14(12-4-2-6-18-9-12)21-16-19-10-20-22(15)16/h1-7,9-10,14-15H,8H2,(H,19,20,21)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4236 kcal/mol

Physical Properties
Molecular Weight: 356.227 g/mol	logS: -3.99425	SlogP: 3.7729	Reactive groups: 0

Topological Properties
Globularity: 0.157739	Sterimol/B1: 2.16516	Sterimol/B2: 3.02694	Sterimol/B3: 6.27108
Sterimol/B4: 7.82106	Sterimol/L: 14.1336

Surface and Volume Properties
Accessible surface: 541.655	Positive charged surface: 309.051	Negative charged surface: 232.604	Volume: 298.5
Hydrophobic surface: 427.505	Hydrophilic surface: 114.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.