MMsINC Database Search


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

MMsINC code: MMs03077150

Type: Neutral
Formula: C₁₆H₁₉N₇O₂

SMILES:

O(C)c1ccc(OC)cc1N(Cc1nc2c(nc(nc2N)N)nc1)C

InChI:

InChI=1/C16H19N7O2/c1-23(11-6-10(24-2)4-5-12(11)25-3)8-9-7-19-15-13(20-9)14(17)21-16(18)22-15/h4-7H,8H2,1-3H3,(H4,17,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.097 kcal/mol

Physical Properties
Molecular Weight: 341.375 g/mol	logS: -3.12775	SlogP: 1.5042	Reactive groups: 0

Topological Properties
Globularity: 0.0496135	Sterimol/B1: 2.39541	Sterimol/B2: 4.31233	Sterimol/B3: 4.94803
Sterimol/B4: 6.53772	Sterimol/L: 17.5027

Surface and Volume Properties
Accessible surface: 600.226	Positive charged surface: 489.128	Negative charged surface: 111.098	Volume: 316.75
Hydrophobic surface: 360.458	Hydrophilic surface: 239.768

Pharmacophoric Properties
Hydrogen bond donors: 2	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.