MMsINC Database Search


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

MMsINC code: MMs00103087

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

OC(=O)c1cc(Nc2nc(c3c(n2)cccc3)-c2ccccc2)ccc1

InChI:

InChI=1/C21H15N3O2/c25-20(26)15-9-6-10-16(13-15)22-21-23-18-12-5-4-11-17(18)19(24-21)14-7-2-1-3-8-14/h1-13H,(H,25,26)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0598 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -6.72106	SlogP: 4.7386	Reactive groups: 0

Topological Properties
Globularity: 0.0392733	Sterimol/B1: 2.7009	Sterimol/B2: 3.56607	Sterimol/B3: 3.60941
Sterimol/B4: 7.40733	Sterimol/L: 16.5507

Surface and Volume Properties
Accessible surface: 584.221	Positive charged surface: 320.472	Negative charged surface: 255.547	Volume: 322.5
Hydrophobic surface: 442.051	Hydrophilic surface: 142.17

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00103088
ASINEX-ZINC00266149