MMsINC Database Search


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

MMsINC code: MMs03167435

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

n1c2c(cccc2)c(cc1N=Nc1ccccc1)C

InChI:

InChI=1/C16H13N3/c1-12-11-16(17-15-10-6-5-9-14(12)15)19-18-13-7-3-2-4-8-13/h2-11H,1H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0471 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -4.6514	SlogP: 4.95862	Reactive groups: 0

Topological Properties
Globularity: 0.00317926	Sterimol/B1: 2.10547	Sterimol/B2: 2.30985	Sterimol/B3: 2.51182
Sterimol/B4: 7.58267	Sterimol/L: 15.9211

Surface and Volume Properties
Accessible surface: 497.621	Positive charged surface: 268.171	Negative charged surface: 224.14	Volume: 251.25
Hydrophobic surface: 469.98	Hydrophilic surface: 27.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.