MMsINC Database Search


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

MMsINC code: MMs01890192

Type: Neutral
Formula: C₁₂H₁₀N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1ncn(c1)CCC#N

InChI:

InChI=1/C12H10N4O2/c13-6-1-7-15-8-12(14-9-15)10-2-4-11(5-3-10)16(17)18/h2-5,8-9H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3022 kcal/mol

Physical Properties
Molecular Weight: 242.238 g/mol	logS: -3.32781	SlogP: 2.63838	Reactive groups: 0

Topological Properties
Globularity: 0.0238496	Sterimol/B1: 2.72729	Sterimol/B2: 2.75608	Sterimol/B3: 2.80274
Sterimol/B4: 5.13787	Sterimol/L: 16.6708

Surface and Volume Properties
Accessible surface: 461.076	Positive charged surface: 245.093	Negative charged surface: 215.983	Volume: 222
Hydrophobic surface: 273.397	Hydrophilic surface: 187.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.