MMsINC Database Search


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

MMsINC code: MMs00200444

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1[nH]nc(c1)-c1ccc(cc1)CC

InChI:

InChI=1/C20H17N5O2/c1-2-12-7-9-13(10-8-12)16-11-17(23-22-16)19(26)25-24-18-14-5-3-4-6-15(14)21-20(18)27/h3-11H,2H2,1H3,(H,22,23)(H,25,26)(H,21,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.082 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -6.16116	SlogP: 2.72527	Reactive groups: 0

Topological Properties
Globularity: 0.00879664	Sterimol/B1: 2.13223	Sterimol/B2: 3.67773	Sterimol/B3: 4.44406
Sterimol/B4: 5.5713	Sterimol/L: 20.5539

Surface and Volume Properties
Accessible surface: 628.571	Positive charged surface: 341.887	Negative charged surface: 286.683	Volume: 335.375
Hydrophobic surface: 394.796	Hydrophilic surface: 233.775

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.