MMsINC Database Search


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

MMsINC code: MMs03432525

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

Oc1nc(nc2c1cccc2)Cc1c2c(nc(c1)C)cccc2C

InChI:

InChI=1/C20H17N3O/c1-12-6-5-9-17-19(12)14(10-13(2)21-17)11-18-22-16-8-4-3-7-15(16)20(24)23-18/h3-10H,11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.732 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.09433	SlogP: 4.09121	Reactive groups: 0

Topological Properties
Globularity: 0.103944	Sterimol/B1: 2.28179	Sterimol/B2: 4.12702	Sterimol/B3: 4.90835
Sterimol/B4: 8.51799	Sterimol/L: 16.2876

Surface and Volume Properties
Accessible surface: 555.398	Positive charged surface: 315.809	Negative charged surface: 230.327	Volume: 304.75
Hydrophobic surface: 452.642	Hydrophilic surface: 102.756

Pharmacophoric Properties
Hydrogen bond donors: 1	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.