MMsINC Database Search


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MMsINC code: MMs00078652

Type: Tautomer
Formula: C₁₃H₁₁N₃

SMILES:

[nH]1c2c(nc1-c1cc(N)ccc1)cccc2

InChI:

InChI=1/C13H11N3/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(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)=44.4397 kcal/mol

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

Topological Properties
Globularity: 5.68588e-07	Sterimol/B1: 2.0989	Sterimol/B2: 2.1017	Sterimol/B3: 3.84593
Sterimol/B4: 4.47604	Sterimol/L: 13.8055

Surface and Volume Properties
Accessible surface: 431.064	Positive charged surface: 250.119	Negative charged surface: 180.945	Volume: 208.25
Hydrophobic surface: 334.766	Hydrophilic surface: 96.298

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

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Parent related molecule:

MMs00078651
ASINEX-ZINC00122913