MMsINC Database Search


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

MMsINC code: MMs00781410

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O(CC)c1ccc(cc1)\C=N\Nc1ncccc1

InChI:

InChI=1/C14H15N3O/c1-2-18-13-8-6-12(7-9-13)11-16-17-14-5-3-4-10-15-14/h3-11H,2H2,1H3,(H,15,17)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5239 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.43762	SlogP: 2.9263	Reactive groups: 0

Topological Properties
Globularity: 0.00488595	Sterimol/B1: 2.37465	Sterimol/B2: 2.37584	Sterimol/B3: 3.30526
Sterimol/B4: 6.1538	Sterimol/L: 17.3008

Surface and Volume Properties
Accessible surface: 511.997	Positive charged surface: 343.39	Negative charged surface: 168.606	Volume: 248.25
Hydrophobic surface: 418.598	Hydrophilic surface: 93.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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.