MMsINC Database Search


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

MMsINC code: MMs02276570

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O(C)c1c(OC)cc(Nc2nc3cc(N)ccc3nc2)cc1OC

InChI:

InChI=1/C17H18N4O3/c1-22-14-7-11(8-15(23-2)17(14)24-3)20-16-9-19-12-5-4-10(18)6-13(12)21-16/h4-9H,18H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.735 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -2.48768	SlogP: 2.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0739955	Sterimol/B1: 2.12775	Sterimol/B2: 2.89462	Sterimol/B3: 4.92203
Sterimol/B4: 7.66066	Sterimol/L: 15.2489

Surface and Volume Properties
Accessible surface: 570.013	Positive charged surface: 454.95	Negative charged surface: 115.063	Volume: 307.75
Hydrophobic surface: 431.254	Hydrophilic surface: 138.759

Pharmacophoric Properties
Hydrogen bond donors: 2	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.