MMsINC Database Search


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

MMsINC code: MMs02678877

Type: Neutral
Formula: C₁₇H₁₈N₆O

SMILES:

O=C(Nc1ccccc1CC)Cn1nc(nn1)-c1ccc(N)cc1

InChI:

InChI=1/C17H18N6O/c1-2-12-5-3-4-6-15(12)19-16(24)11-23-21-17(20-22-23)13-7-9-14(18)10-8-13/h3-10H,2,11,18H2,1H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8969 kcal/mol

Physical Properties
Molecular Weight: 322.372 g/mol	logS: -4.30813	SlogP: 2.38977	Reactive groups: 0

Topological Properties
Globularity: 0.0456666	Sterimol/B1: 2.62846	Sterimol/B2: 2.68449	Sterimol/B3: 4.87875
Sterimol/B4: 6.86236	Sterimol/L: 18.1748

Surface and Volume Properties
Accessible surface: 596.96	Positive charged surface: 355.901	Negative charged surface: 241.06	Volume: 309
Hydrophobic surface: 423.146	Hydrophilic surface: 173.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.