MMsINC Database Search


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MMsINC code: MMs02206579

Type: Neutral
Formula: C₁₆H₁₂N₄O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])c2c(nccc2)c1NCc1ccccc1

InChI:

InChI=1/C16H12N4O4/c21-19(22)13-9-14(20(23)24)16(15-12(13)7-4-8-17-15)18-10-11-5-2-1-3-6-11/h1-9,18H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.197 kcal/mol

Physical Properties
Molecular Weight: 324.296 g/mol	logS: -5.11824	SlogP: 3.9297	Reactive groups: 0

Topological Properties
Globularity: 0.0204143	Sterimol/B1: 2.47082	Sterimol/B2: 2.89469	Sterimol/B3: 5.03697
Sterimol/B4: 6.20815	Sterimol/L: 15.6109

Surface and Volume Properties
Accessible surface: 518.717	Positive charged surface: 245.793	Negative charged surface: 267.503	Volume: 277.875
Hydrophobic surface: 356.758	Hydrophilic surface: 161.959

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