MMsINC Database Search


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

MMsINC code: MMs02610782

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O1CCN(CC1)c1nc(nc(c1)-c1ccncc1)-c1ccncc1

InChI:

InChI=1/C18H17N5O/c1-5-19-6-2-14(1)16-13-17(23-9-11-24-12-10-23)22-18(21-16)15-3-7-20-8-4-15/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.281 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -3.38245	SlogP: 2.4372	Reactive groups: 0

Topological Properties
Globularity: 0.0305013	Sterimol/B1: 2.97964	Sterimol/B2: 3.17555	Sterimol/B3: 5.2418
Sterimol/B4: 8.65035	Sterimol/L: 14.1967

Surface and Volume Properties
Accessible surface: 555.844	Positive charged surface: 421.665	Negative charged surface: 123.108	Volume: 307.25
Hydrophobic surface: 474.949	Hydrophilic surface: 80.895

Pharmacophoric Properties
Hydrogen bond donors: 0	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.