MMsINC Database Search


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MMsINC code: MMs00287823

Type: Tautomer
Formula: C₁₃H₁₂N₄

SMILES:

[nH]1c2c(nc1Nc1ccc(N)cc1)cccc2

InChI:

InChI=1/C13H12N4/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h1-8H,14H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6124 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -3.74752	SlogP: 2.8887	Reactive groups: 0

Topological Properties
Globularity: 0.0143775	Sterimol/B1: 2.35061	Sterimol/B2: 2.91122	Sterimol/B3: 3.71245
Sterimol/B4: 4.41052	Sterimol/L: 14.8549

Surface and Volume Properties
Accessible surface: 446.53	Positive charged surface: 283.79	Negative charged surface: 162.74	Volume: 217.875
Hydrophobic surface: 316.644	Hydrophilic surface: 129.886

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs00287822
ASINEX-ZINC03185501