MMsINC Database Search


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MMsINC code: MMs02383542

Type: Neutral
Formula: C₁₆H₁₄N₄O₄

SMILES:

O=[N+]([O-])c1cc(ccc1)/C(=N/N=C(\C)/c1cc([N+](=O)[O-])ccc1)/
C

InChI:

InChI=1/C16H14N4O4/c1-11(13-5-3-7-15(9-13)19(21)22)17-18-12(2)14-6-4-8-16(10-14)20(23)24/h3-10H,1-2H3/b17-11-,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.3 kcal/mol

Physical Properties
Molecular Weight: 326.312 g/mol	logS: -5.68568	SlogP: 3.7362	Reactive groups: 0

Topological Properties
Globularity: 0.0428036	Sterimol/B1: 2.4157	Sterimol/B2: 3.22105	Sterimol/B3: 3.39002
Sterimol/B4: 8.83346	Sterimol/L: 14.8888

Surface and Volume Properties
Accessible surface: 545.764	Positive charged surface: 247.072	Negative charged surface: 298.692	Volume: 293.5
Hydrophobic surface: 371.515	Hydrophilic surface: 174.249

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

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Ions/Tautomers related molecules: no related molecules available.