MMsINC Database Search


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

MMsINC code: MMs00340935

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(NCCNC(=O)c1ncccc1)c1ccccc1

InChI:

InChI=1/C15H15N3O2/c19-14(12-6-2-1-3-7-12)17-10-11-18-15(20)13-8-4-5-9-16-13/h1-9H,10-11H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.951 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.36626	SlogP: 1.2414	Reactive groups: 0

Topological Properties
Globularity: 0.00393514	Sterimol/B1: 2.37344	Sterimol/B2: 2.37705	Sterimol/B3: 3.42329
Sterimol/B4: 4.64423	Sterimol/L: 18.6694

Surface and Volume Properties
Accessible surface: 530.975	Positive charged surface: 323.523	Negative charged surface: 207.452	Volume: 263.25
Hydrophobic surface: 424.296	Hydrophilic surface: 106.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.