MMsINC Database Search


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MMsINC code: MMs00170239

Type: Tautomer
Formula: C₁₅H₁₅N₃

SMILES:

[nH]1c2c(nc1CCc1cc(N)ccc1)cccc2

InChI:

InChI=1/C15H15N3/c16-12-5-3-4-11(10-12)8-9-15-17-13-6-1-2-7-14(13)18-15/h1-7,10H,8-9,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4121 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.22168	SlogP: 2.93024	Reactive groups: 0

Topological Properties
Globularity: 0.0280315	Sterimol/B1: 2.87842	Sterimol/B2: 2.96384	Sterimol/B3: 3.78979
Sterimol/B4: 4.27036	Sterimol/L: 15.9833

Surface and Volume Properties
Accessible surface: 494.627	Positive charged surface: 312.117	Negative charged surface: 182.51	Volume: 240.375
Hydrophobic surface: 390.294	Hydrophilic surface: 104.333

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00170238
ASINEX-ZINC00801192