MMsINC Database Search


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

MMsINC code: MMs02903390

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C(NNC(=C)c1ccccc1)c1nccnc1

InChI:

InChI=1/C13H12N4O/c1-10(11-5-3-2-4-6-11)16-17-13(18)12-9-14-7-8-15-12/h2-9,16H,1H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.841 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -1.19462	SlogP: 1.3819	Reactive groups: 1

Topological Properties
Globularity: 3.88805e-07	Sterimol/B1: 2.09828	Sterimol/B2: 2.10209	Sterimol/B3: 2.23283
Sterimol/B4: 5.96992	Sterimol/L: 16.4606

Surface and Volume Properties
Accessible surface: 467.797	Positive charged surface: 289.515	Negative charged surface: 178.282	Volume: 234
Hydrophobic surface: 348.238	Hydrophilic surface: 119.559

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.