MMsINC Database Search


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

MMsINC code: MMs01551095

Type: Neutral
Formula: C₂₀H₁₅N₅O

SMILES:

O1C(=Nc2n(c3nc4c(nc3c2C1=N)cccc4)Cc1ccccc1)C

InChI:

InChI=1/C20H15N5O/c1-12-22-19-16(18(21)26-12)17-20(24-15-10-6-5-9-14(15)23-17)25(19)11-13-7-3-2-4-8-13/h2-10,21H,11H2,1H3/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0715 kcal/mol

Physical Properties
Molecular Weight: 341.374 g/mol	logS: -6.19607	SlogP: 4.30467	Reactive groups: 0

Topological Properties
Globularity: 0.0828669	Sterimol/B1: 3.53221	Sterimol/B2: 3.66715	Sterimol/B3: 3.7691
Sterimol/B4: 9.11471	Sterimol/L: 14.5535

Surface and Volume Properties
Accessible surface: 578.218	Positive charged surface: 339.686	Negative charged surface: 238.531	Volume: 320
Hydrophobic surface: 449.524	Hydrophilic surface: 128.694

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.