MMsINC Database Search


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MMsINC code: MMs01736054

Type: Tautomer
Formula: C₁₇H₁₅N₅

SMILES:

n1c2c(n(C)c1\C=N\c1nc3c(n1C)cccc3)cccc2

InChI:

InChI=1/C17H15N5/c1-21-14-9-5-3-7-12(14)19-16(21)11-18-17-20-13-8-4-6-10-15(13)22(17)2/h3-11H,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2537 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -4.3706	SlogP: 3.929	Reactive groups: 0

Topological Properties
Globularity: 0.00446472	Sterimol/B1: 1.969	Sterimol/B2: 2.50851	Sterimol/B3: 2.51327
Sterimol/B4: 7.15649	Sterimol/L: 17.7255

Surface and Volume Properties
Accessible surface: 549.006	Positive charged surface: 363.904	Negative charged surface: 185.102	Volume: 285.375
Hydrophobic surface: 477.736	Hydrophilic surface: 71.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01736053
IBS-ZINC00437857