MMsINC Database Search


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

MMsINC code: MMs01732168

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1ncccc1)CCC

InChI:

InChI=1/C17H16N4O2/c1-2-11-21-14-9-4-3-7-12(14)15(17(21)23)19-20-16(22)13-8-5-6-10-18-13/h3-10H,2,11H2,1H3,(H,20,22)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9157 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.50565	SlogP: 1.9723	Reactive groups: 0

Topological Properties
Globularity: 0.017016	Sterimol/B1: 2.17242	Sterimol/B2: 2.43878	Sterimol/B3: 3.16837
Sterimol/B4: 9.6306	Sterimol/L: 16.045

Surface and Volume Properties
Accessible surface: 572.294	Positive charged surface: 354.123	Negative charged surface: 218.17	Volume: 294.25
Hydrophobic surface: 436.489	Hydrophilic surface: 135.805

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.