MMsINC Database Search


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

MMsINC code: MMs00422572

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O=C(NCCNC(=O)c1nccnc1)c1ccccc1C

InChI:

InChI=1/C15H16N4O2/c1-11-4-2-3-5-12(11)14(20)18-8-9-19-15(21)13-10-16-6-7-17-13/h2-7,10H,8-9H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.415 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -1.58204	SlogP: 0.94482	Reactive groups: 0

Topological Properties
Globularity: 0.00612781	Sterimol/B1: 1.969	Sterimol/B2: 2.35812	Sterimol/B3: 2.52875
Sterimol/B4: 6.81214	Sterimol/L: 18.5639

Surface and Volume Properties
Accessible surface: 542.727	Positive charged surface: 383.786	Negative charged surface: 158.941	Volume: 273.625
Hydrophobic surface: 430.633	Hydrophilic surface: 112.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.