MMsINC Database Search


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MMsINC code: MMs00019841

Type: Tautomer
Formula: C₁₃H₁₁N₃

SMILES:

[nH]1c2c(nc1-c1ccccc1N)cccc2

InChI:

InChI=1/C13H11N3/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9506 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -4.21112	SlogP: 2.8121	Reactive groups: 0

Topological Properties
Globularity: 0.00081402	Sterimol/B1: 2.12813	Sterimol/B2: 2.2564	Sterimol/B3: 2.46286
Sterimol/B4: 5.80833	Sterimol/L: 13.7802

Surface and Volume Properties
Accessible surface: 417.318	Positive charged surface: 246.895	Negative charged surface: 170.423	Volume: 205.5
Hydrophobic surface: 343.525	Hydrophilic surface: 73.793

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:

MMs00019840
ALFAAESAR-ZINC00144326