MMsINC Database Search


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

MMsINC code: MMs02552123

Type: Ionized
Formula: C₁₅H₁₆N₅O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1c(n(nc1C)C)C)n(nc2C)C

InChI:

InChI=1/C15H17N5O2/c1-7-12(9(3)19(4)17-7)11-6-10(15(21)22)13-8(2)18-20(5)14(13)16-11/h6H,1-5H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.527 kcal/mol

Physical Properties
Molecular Weight: 298.326 g/mol	logS: -3.43578	SlogP: 1.37596	Reactive groups: 0

Topological Properties
Globularity: 0.0866142	Sterimol/B1: 3.08713	Sterimol/B2: 3.87285	Sterimol/B3: 4.98691
Sterimol/B4: 5.68551	Sterimol/L: 14.7455

Surface and Volume Properties
Accessible surface: 520.928	Positive charged surface: 349.819	Negative charged surface: 166.116	Volume: 282.375
Hydrophobic surface: 404.576	Hydrophilic surface: 116.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02552122
OAKWOOD-ZINC04294490