MMsINC Database Search


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

MMsINC code: MMs02880037

Type: Neutral
Formula: C₁₀H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)C)NN(C)C

InChI:

InChI=1/C10H15N3O/c1-8-5-4-6-9(7-8)11-10(14)12-13(2)3/h4-7H,1-3H3,(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2696 kcal/mol

Physical Properties
Molecular Weight: 193.25 g/mol	logS: -1.67498	SlogP: 1.59312	Reactive groups: 0

Topological Properties
Globularity: 0.059496	Sterimol/B1: 2.33111	Sterimol/B2: 3.10263	Sterimol/B3: 3.30907
Sterimol/B4: 6.06306	Sterimol/L: 12.6306

Surface and Volume Properties
Accessible surface: 426.153	Positive charged surface: 314.612	Negative charged surface: 111.541	Volume: 197.25
Hydrophobic surface: 363.839	Hydrophilic surface: 62.314

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.