MMsINC Database Search


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MMsINC code: MMs00103070

Type: Tautomer
Formula: C₁₃H₁₁N₅

SMILES:

n1c2c(n(\N=C\c3cccnc3)c1N)cccc2

InChI:

InChI=1/C13H11N5/c14-13-17-11-5-1-2-6-12(11)18(13)16-9-10-4-3-7-15-8-10/h1-9H,(H2,14,17)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3747 kcal/mol

Physical Properties
Molecular Weight: 237.266 g/mol	logS: -2.77021	SlogP: 1.8957	Reactive groups: 0

Topological Properties
Globularity: 0.0637211	Sterimol/B1: 3.2961	Sterimol/B2: 3.52532	Sterimol/B3: 3.64443
Sterimol/B4: 6.75724	Sterimol/L: 14.5914

Surface and Volume Properties
Accessible surface: 468.929	Positive charged surface: 301.305	Negative charged surface: 167.624	Volume: 228.125
Hydrophobic surface: 342.029	Hydrophilic surface: 126.9

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00103069
ASINEX-ZINC00266111