MMsINC Database Search


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

MMsINC code: MMs01900509

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O1CCN(CC1)c1nc(cc(n1)N\N=C\c1ccc(OC)cc1)C

InChI:

InChI=1/C17H21N5O2/c1-13-11-16(20-17(19-13)22-7-9-24-10-8-22)21-18-12-14-3-5-15(23-2)6-4-14/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,21)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.288 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -3.40543	SlogP: 2.07622	Reactive groups: 0

Topological Properties
Globularity: 0.0199927	Sterimol/B1: 2.50026	Sterimol/B2: 2.82676	Sterimol/B3: 3.31616
Sterimol/B4: 8.52594	Sterimol/L: 16.568

Surface and Volume Properties
Accessible surface: 613.89	Positive charged surface: 466.67	Negative charged surface: 147.22	Volume: 317.5
Hydrophobic surface: 507.934	Hydrophilic surface: 105.956

Pharmacophoric Properties
Hydrogen bond donors: 1	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.