MMsINC Database Search


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

MMsINC code: MMs02794745

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

Oc1cc(Nc2ncnc(c2)-c2ccccc2)ccc1

InChI:

InChI=1/C16H13N3O/c20-14-8-4-7-13(9-14)19-16-10-15(17-11-18-16)12-5-2-1-3-6-12/h1-11,20H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8073 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.25255	SlogP: 3.5928	Reactive groups: 0

Topological Properties
Globularity: 0.0194748	Sterimol/B1: 2.86929	Sterimol/B2: 2.99282	Sterimol/B3: 3.68419
Sterimol/B4: 4.87823	Sterimol/L: 16.5053

Surface and Volume Properties
Accessible surface: 499.409	Positive charged surface: 296.959	Negative charged surface: 197.043	Volume: 255.375
Hydrophobic surface: 375.944	Hydrophilic surface: 123.465

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.