MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01225565

Type: Tautomer
Formula: C₁₄H₁₃N₃

SMILES:

[nH]1c2c(nc1-c1ccccc1N)cc(cc2)C

InChI:

InChI=1/C14H13N3/c1-9-6-7-12-13(8-9)17-14(16-12)10-4-2-3-5-11(10)15/h2-8H,15H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7038 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -4.68504	SlogP: 3.12052	Reactive groups: 0

Topological Properties
Globularity: 0.00481431	Sterimol/B1: 2.25814	Sterimol/B2: 2.5208	Sterimol/B3: 3.47603
Sterimol/B4: 5.30804	Sterimol/L: 14.8523

Surface and Volume Properties
Accessible surface: 449.179	Positive charged surface: 272.279	Negative charged surface: 176.9	Volume: 223.125
Hydrophobic surface: 375.1	Hydrophilic surface: 74.079

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:

MMs01225564
ENAMINE-ZINC00146410