MMsINC Database Search


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MMsINC code: MMs00635911

Type: Tautomer
Formula: C₁₆H₁₆BrN₃

SMILES:

Brc1cc(ccc1)CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C16H16BrN3/c1-2-20-15-9-4-3-8-14(15)19-16(20)18-11-12-6-5-7-13(17)10-12/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9539 kcal/mol

Physical Properties
Molecular Weight: 330.229 g/mol	logS: -5.28229	SlogP: 4.9636	Reactive groups: 0

Topological Properties
Globularity: 0.0759997	Sterimol/B1: 2.51966	Sterimol/B2: 3.15597	Sterimol/B3: 5.45603
Sterimol/B4: 7.55615	Sterimol/L: 15.8582

Surface and Volume Properties
Accessible surface: 554.434	Positive charged surface: 290.982	Negative charged surface: 263.452	Volume: 292.125
Hydrophobic surface: 492.274	Hydrophilic surface: 62.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00635910
CHEMBRIDGE-ZINC00619851