MMsINC Database Search


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

MMsINC code: MMs02480521

Type: Tautomer
Formula: C₁₉H₂₁N₉+2

SMILES:

[n+]1(ncc(N)c2cc(NC(Nc3cc4c([n+](ncc4N)C)cc3)=N)ccc12)C

InChI:

InChI=1/C19H19N9/c1-27-17-5-3-11(7-13(17)15(20)9-23-27)25-19(22)26-12-4-6-18-14(8-12)16(21)10-24-28(18)2/h3-10,20-21H,1-2H3,(H3,22,25,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.993 kcal/mol

Physical Properties
Molecular Weight: 375.44 g/mol	logS: -3.79653	SlogP: 1.77357	Reactive groups: 0

Topological Properties
Globularity: 0.072786	Sterimol/B1: 2.31886	Sterimol/B2: 2.36002	Sterimol/B3: 5.67005
Sterimol/B4: 6.69759	Sterimol/L: 18.745

Surface and Volume Properties
Accessible surface: 630.555	Positive charged surface: 482.524	Negative charged surface: 138.009	Volume: 350.375
Hydrophobic surface: 369.947	Hydrophilic surface: 260.608

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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:

Parent related molecule:

MMs02480520
NCID-ZINC05614789