MMsINC Database Search


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

MMsINC code: MMs01122122

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CC=C2)c1NCc1ccccc1

InChI:

InChI=1/C20H17N3O/c24-17-11-9-16(10-12-17)19-20(21-14-15-6-2-1-3-7-15)23-13-5-4-8-18(23)22-19/h1-13,21,24H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.977 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.52457	SlogP: 4.6317	Reactive groups: 0

Topological Properties
Globularity: 0.0922858	Sterimol/B1: 3.35035	Sterimol/B2: 3.59989	Sterimol/B3: 3.79909
Sterimol/B4: 10.225	Sterimol/L: 13.7061

Surface and Volume Properties
Accessible surface: 581.731	Positive charged surface: 316.947	Negative charged surface: 264.784	Volume: 309.5
Hydrophobic surface: 509.449	Hydrophilic surface: 72.282

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