MMsINC Database Search


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

MMsINC code: MMs02236915

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C18H21N5O3/c1-24-14-6-10(7-15(25-2)16(14)26-3)9-21-11-4-5-13-12(8-11)17(19)23-18(20)22-13/h4-8,21H,9H2,1-3H3,(H4,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.996 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -4.20468	SlogP: 2.6985	Reactive groups: 0

Topological Properties
Globularity: 0.0798674	Sterimol/B1: 2.3509	Sterimol/B2: 4.55395	Sterimol/B3: 4.68104
Sterimol/B4: 9.50809	Sterimol/L: 19.2935

Surface and Volume Properties
Accessible surface: 639.058	Positive charged surface: 501.708	Negative charged surface: 131.662	Volume: 336.75
Hydrophobic surface: 417.681	Hydrophilic surface: 221.377

Pharmacophoric Properties
Hydrogen bond donors: 3	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.