MMsINC Database Search


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

MMsINC code: MMs02319388

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1ccc2c(cccc2)c1\C=N\N(C)C

InChI:

InChI=1/C12H13N3/c1-15(2)14-9-12-11-6-4-3-5-10(11)7-8-13-12/h3-9H,1-2H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3297 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -2.03129	SlogP: 2.1303	Reactive groups: 0

Topological Properties
Globularity: 0.0108635	Sterimol/B1: 2.51249	Sterimol/B2: 2.51306	Sterimol/B3: 3.27945
Sterimol/B4: 6.65448	Sterimol/L: 13.2514

Surface and Volume Properties
Accessible surface: 433.566	Positive charged surface: 314.507	Negative charged surface: 108.43	Volume: 208.75
Hydrophobic surface: 391.263	Hydrophilic surface: 42.303

Pharmacophoric Properties
Hydrogen bond donors: 0	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.