MMsINC Database Search


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MMsINC code: MMs01231583

Type: Tautomer
Formula: C₁₅H₁₃N₅

SMILES:

n12c3c(nc1N=C(NC2c1ccccc1)N)cccc3

InChI:

InChI=1/C15H13N5/c16-14-18-13(10-6-2-1-3-7-10)20-12-9-5-4-8-11(12)17-15(20)19-14/h1-9,13H,(H3,16,17,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8997 kcal/mol

Physical Properties
Molecular Weight: 263.304 g/mol	logS: -4.34187	SlogP: 2.2281	Reactive groups: 0

Topological Properties
Globularity: 0.163122	Sterimol/B1: 2.632	Sterimol/B2: 2.85652	Sterimol/B3: 4.56965
Sterimol/B4: 7.79726	Sterimol/L: 11.9769

Surface and Volume Properties
Accessible surface: 467.102	Positive charged surface: 271.162	Negative charged surface: 195.94	Volume: 249.5
Hydrophobic surface: 320.774	Hydrophilic surface: 146.328

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01231582
ENAMINE-ZINC00494385