MMsINC Database Search


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

MMsINC code: MMs01889614

Type: Neutral
Formula: C₁₂H₁₁N₅O₃

SMILES:

O=C(N\N=C\c1ccc([N+](=O)[O-])cc1)c1nn(cc1)C

InChI:

InChI=1/C12H11N5O3/c1-16-7-6-11(15-16)12(18)14-13-8-9-2-4-10(5-3-9)17(19)20/h2-8H,1H3,(H,14,18)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6728 kcal/mol

Physical Properties
Molecular Weight: 273.252 g/mol	logS: -2.81135	SlogP: 1.4514	Reactive groups: 0

Topological Properties
Globularity: 0.00237255	Sterimol/B1: 2.09871	Sterimol/B2: 2.51323	Sterimol/B3: 2.5857
Sterimol/B4: 5.69216	Sterimol/L: 17.9855

Surface and Volume Properties
Accessible surface: 512.505	Positive charged surface: 279.907	Negative charged surface: 232.598	Volume: 241.375
Hydrophobic surface: 306.134	Hydrophilic surface: 206.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.