MMsINC Database Search


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MMsINC code: MMs00134653

Type: Tautomer
Formula: C₁₅H₁₅N₃

SMILES:

n1c2c(n(Cc3ccc(cc3)C)c1N)cccc2

InChI:

InChI=1/C15H15N3/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)17-15(18)16/h2-9H,10H2,1H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6669 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -4.26303	SlogP: 3.24162	Reactive groups: 0

Topological Properties
Globularity: 0.121704	Sterimol/B1: 2.53455	Sterimol/B2: 3.39049	Sterimol/B3: 4.8099
Sterimol/B4: 6.42333	Sterimol/L: 13.4136

Surface and Volume Properties
Accessible surface: 465.23	Positive charged surface: 278.65	Negative charged surface: 186.58	Volume: 246.75
Hydrophobic surface: 366.953	Hydrophilic surface: 98.277

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:

MMs00134652
ASINEX-ZINC00432105