MMsINC Database Search


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

MMsINC code: MMs01887425

Type: Neutral
Formula: C₁₄H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1cc2c([nH]nc2Cc2nccc(c2)C)cc1

InChI:

InChI=1/C14H12N4O2/c1-9-4-5-15-10(6-9)7-14-12-8-11(18(19)20)2-3-13(12)16-17-14/h2-6,8H,7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9619 kcal/mol

Physical Properties
Molecular Weight: 268.276 g/mol	logS: -3.78238	SlogP: 2.76529	Reactive groups: 0

Topological Properties
Globularity: 0.0908363	Sterimol/B1: 2.91234	Sterimol/B2: 3.93968	Sterimol/B3: 4.71444
Sterimol/B4: 4.89121	Sterimol/L: 14.3514

Surface and Volume Properties
Accessible surface: 489.4	Positive charged surface: 273.925	Negative charged surface: 211.752	Volume: 245.375
Hydrophobic surface: 350.282	Hydrophilic surface: 139.118

Pharmacophoric Properties
Hydrogen bond donors: 2	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.