MMsINC Database Search


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

MMsINC code: MMs01272150

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O(Cc1nc([nH]n1)-c1ncccc1)c1ccccc1C

InChI:

InChI=1/C15H14N4O/c1-11-6-2-3-8-13(11)20-10-14-17-15(19-18-14)12-7-4-5-9-16-12/h2-9H,10H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3625 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -3.19027	SlogP: 3.02052	Reactive groups: 0

Topological Properties
Globularity: 0.0736061	Sterimol/B1: 2.09195	Sterimol/B2: 3.1989	Sterimol/B3: 4.90708
Sterimol/B4: 5.96552	Sterimol/L: 17.0191

Surface and Volume Properties
Accessible surface: 525.666	Positive charged surface: 330.917	Negative charged surface: 194.749	Volume: 258.75
Hydrophobic surface: 430.797	Hydrophilic surface: 94.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.