MMsINC Database Search


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

MMsINC code: MMs02130029

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O(C)c1c(OC)cc(Nc2nc(ncn2)-n2cccc2)cc1OC

InChI:

InChI=1/C16H17N5O3/c1-22-12-8-11(9-13(23-2)14(12)24-3)19-15-17-10-18-16(20-15)21-6-4-5-7-21/h4-10H,1-3H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.04 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -3.58623	SlogP: 2.4317	Reactive groups: 0

Topological Properties
Globularity: 0.0309525	Sterimol/B1: 2.50758	Sterimol/B2: 2.61235	Sterimol/B3: 3.60637
Sterimol/B4: 8.89769	Sterimol/L: 17.8583

Surface and Volume Properties
Accessible surface: 581.61	Positive charged surface: 440.524	Negative charged surface: 141.087	Volume: 303.625
Hydrophobic surface: 431.92	Hydrophilic surface: 149.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.