MMsINC Database Search


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

MMsINC code: MMs00354504

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

Oc1ccc(cc1)\C=N\Nc1nc(nc(c1)-c1ccccc1)C

InChI:

InChI=1/C18H16N4O/c1-13-20-17(15-5-3-2-4-6-15)11-18(21-13)22-19-12-14-7-9-16(23)10-8-14/h2-12,23H,1H3,(H,20,21,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5093 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.24655	SlogP: 3.60362	Reactive groups: 0

Topological Properties
Globularity: 0.00253431	Sterimol/B1: 2.00696	Sterimol/B2: 2.1691	Sterimol/B3: 2.51442
Sterimol/B4: 7.99058	Sterimol/L: 19.3104

Surface and Volume Properties
Accessible surface: 586.556	Positive charged surface: 349.908	Negative charged surface: 231.056	Volume: 299.375
Hydrophobic surface: 452.073	Hydrophilic surface: 134.483

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.