MMsINC Database Search


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

MMsINC code: MMs02610788

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O(C(OC)CNc1nc(nc(c1)-c1ccncc1)-c1ccncc1)C

InChI:

InChI=1/C18H19N5O2/c1-24-17(25-2)12-21-16-11-15(13-3-7-19-8-4-13)22-18(23-16)14-5-9-20-10-6-14/h3-11,17H,12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3238 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -3.12603	SlogP: 2.6314	Reactive groups: 0

Topological Properties
Globularity: 0.0419779	Sterimol/B1: 2.4546	Sterimol/B2: 5.52546	Sterimol/B3: 6.82417
Sterimol/B4: 7.68165	Sterimol/L: 15.0065

Surface and Volume Properties
Accessible surface: 612.391	Positive charged surface: 476.127	Negative charged surface: 126.325	Volume: 325.375
Hydrophobic surface: 509.43	Hydrophilic surface: 102.961

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.