MMsINC Database Search


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MMsINC code: MMs00076692

Type: Tautomer
Formula: C₁₇H₁₇N₅

SMILES:

n1c2c(n(C)c1CNc1nc3c(n1C)cccc3)cccc2

InChI:

InChI=1/C17H17N5/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/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7977 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -4.01022	SlogP: 4.0569	Reactive groups: 0

Topological Properties
Globularity: 0.0723341	Sterimol/B1: 2.19406	Sterimol/B2: 2.55944	Sterimol/B3: 5.87189
Sterimol/B4: 5.98606	Sterimol/L: 17.4368

Surface and Volume Properties
Accessible surface: 552.482	Positive charged surface: 368.422	Negative charged surface: 184.06	Volume: 291
Hydrophobic surface: 484.643	Hydrophilic surface: 67.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00076691
ASINEX-ZINC00111487