MMsINC Database Search


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MMsINC code: MMs00879913

Type: Tautomer
Formula: C₁₆H₁₆BrN₃

SMILES:

Brc1ccc(cc1)CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C16H16BrN3/c1-2-20-15-6-4-3-5-14(15)19-16(20)18-11-12-7-9-13(17)10-8-12/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)=32.5215 kcal/mol

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

Topological Properties
Globularity: 0.0679368	Sterimol/B1: 2.52098	Sterimol/B2: 3.08133	Sterimol/B3: 4.17717
Sterimol/B4: 7.54131	Sterimol/L: 17.3151

Surface and Volume Properties
Accessible surface: 555.713	Positive charged surface: 291.487	Negative charged surface: 264.226	Volume: 290.125
Hydrophobic surface: 493.553	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:

MMs00879912
CHEMDIV-ZINC02478053