MMsINC Database Search


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MMsINC code: MMs00825984

Type: Tautomer
Formula: C₁₆H₁₇BrN₄

SMILES:

Brc1ccccc1\C=N/N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C16H17BrN4/c17-15-6-2-1-5-14(15)13-19-21-11-9-20(10-12-21)16-7-3-4-8-18-16/h1-8,13H,9-12H2/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.839 kcal/mol

Physical Properties
Molecular Weight: 345.244 g/mol	logS: -3.27273	SlogP: 3.0002	Reactive groups: 0

Topological Properties
Globularity: 0.0820076	Sterimol/B1: 2.25019	Sterimol/B2: 3.02045	Sterimol/B3: 5.45363
Sterimol/B4: 5.53665	Sterimol/L: 16.069

Surface and Volume Properties
Accessible surface: 534.575	Positive charged surface: 325.267	Negative charged surface: 209.308	Volume: 297.625
Hydrophobic surface: 479.926	Hydrophilic surface: 54.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00825983
CHEMBRIDGE-ZINC05010127