MMsINC Database Search


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

MMsINC code: MMs00082131

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

o1c2ncnc(-n3cccc3)c2cc1-c1cc(OC)ccc1

InChI:

InChI=1/C17H13N3O2/c1-21-13-6-4-5-12(9-13)15-10-14-16(20-7-2-3-8-20)18-11-19-17(14)22-15/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4561 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -5.41548	SlogP: 3.6891	Reactive groups: 0

Topological Properties
Globularity: 0.0116123	Sterimol/B1: 2.63214	Sterimol/B2: 2.78992	Sterimol/B3: 5.1973
Sterimol/B4: 5.33312	Sterimol/L: 16.6576

Surface and Volume Properties
Accessible surface: 532.896	Positive charged surface: 325.641	Negative charged surface: 201.816	Volume: 275.375
Hydrophobic surface: 394.643	Hydrophilic surface: 138.253

Pharmacophoric Properties
Hydrogen bond donors: 0	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.