MMsINC Database Search


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

MMsINC code: MMs02256416

Type: Neutral
Formula: C₉H₁₃N₃

SMILES:

N(=NN(C)C)c1ccccc1C

InChI:

InChI=1/C9H13N3/c1-8-6-4-5-7-9(8)10-11-12(2)3/h4-7H,1-3H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6781 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -1.38716	SlogP: 2.55532	Reactive groups: 0

Topological Properties
Globularity: 0.0232746	Sterimol/B1: 2.01838	Sterimol/B2: 2.51216	Sterimol/B3: 2.51792
Sterimol/B4: 6.73593	Sterimol/L: 12.1788

Surface and Volume Properties
Accessible surface: 394.961	Positive charged surface: 284.234	Negative charged surface: 110.727	Volume: 178.375
Hydrophobic surface: 393.797	Hydrophilic surface: 1.164

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.