MMsINC Database Search


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

MMsINC code: MMs01735887

Type: Neutral
Formula: C₁₂H₁₂N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(-[n+]3ccccc3)[nH]c12)C

InChI:

InChI=1/C12H11N5O2/c1-15-9-8(10(18)16(2)12(15)19)13-11(14-9)17-6-4-3-5-7-17/h3-7H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0252 kcal/mol

Physical Properties
Molecular Weight: 258.261 g/mol	logS: -1.8314	SlogP: 0.3282	Reactive groups: 0

Topological Properties
Globularity: 0.00849294	Sterimol/B1: 1.969	Sterimol/B2: 2.37295	Sterimol/B3: 2.51294
Sterimol/B4: 7.1724	Sterimol/L: 14.4881

Surface and Volume Properties
Accessible surface: 458.038	Positive charged surface: 336.502	Negative charged surface: 121.536	Volume: 229.75
Hydrophobic surface: 301.713	Hydrophilic surface: 156.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.