MMsINC Database Search


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

MMsINC code: MMs03723606

Type: Ionized
Formula: C₁₇H₂₂N₈O+2

SMILES:

O=C(C1Nc2cc(ccc2N1)C([NH3+])N)c1[nH]c2c(n1)cc(cc2)C([NH3+])N

InChI:

InChI=1/C17H20N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6,14-16,22,24H,18-21H2,(H,23,25)/p+2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9419 kcal/mol

Physical Properties
Molecular Weight: 354.418 g/mol	logS: -1.78338	SlogP: -0.8013	Reactive groups: 0

Topological Properties
Globularity: 0.0373559	Sterimol/B1: 3.15703	Sterimol/B2: 3.39851	Sterimol/B3: 4.11118
Sterimol/B4: 4.77349	Sterimol/L: 19.4459

Surface and Volume Properties
Accessible surface: 632.754	Positive charged surface: 468.102	Negative charged surface: 164.651	Volume: 333
Hydrophobic surface: 264.477	Hydrophilic surface: 368.277

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 2
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03723605
PUBCHEM-ZINC06423881