MMsINC Database Search


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

MMsINC code: MMs02115317

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

[nH]1nc(cc1)-c1ccc(-n2cccc2)cc1

InChI:

InChI=1/C13H11N3/c1-2-10-16(9-1)12-5-3-11(4-6-12)13-7-8-14-15-13/h1-10H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2078 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -2.37719	SlogP: 2.8674	Reactive groups: 0

Topological Properties
Globularity: 4.94535e-07	Sterimol/B1: 2.09913	Sterimol/B2: 2.10151	Sterimol/B3: 3.11531
Sterimol/B4: 4.27054	Sterimol/L: 14.6464

Surface and Volume Properties
Accessible surface: 424.836	Positive charged surface: 202.709	Negative charged surface: 222.127	Volume: 211.125
Hydrophobic surface: 294.462	Hydrophilic surface: 130.374

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.