MMsINC Database Search


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

MMsINC code: MMs00596928

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)CCc1c(n[nH]c1C)C

InChI:

InChI=1/C17H19N5O/c1-11-14(12(2)21-20-11)7-8-17(23)22-19-10-13-9-18-16-6-4-3-5-15(13)16/h3-6,9-10,18H,7-8H2,1-2H3,(H,20,21)(H,22,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0419 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -2.83426	SlogP: 2.59071	Reactive groups: 0

Topological Properties
Globularity: 0.0786358	Sterimol/B1: 2.07086	Sterimol/B2: 4.65657	Sterimol/B3: 4.97861
Sterimol/B4: 7.19056	Sterimol/L: 17.8301

Surface and Volume Properties
Accessible surface: 585.966	Positive charged surface: 362.382	Negative charged surface: 218.2	Volume: 305
Hydrophobic surface: 394.835	Hydrophilic surface: 191.131

Pharmacophoric Properties
Hydrogen bond donors: 4	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.