MMsINC Database Search


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MMsINC code: MMs01086496

Type: Neutral
Formula: C₁₄H₁₂N₄O₅

SMILES:

O=C(Nc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC

InChI:

InChI=1/C14H12N4O5/c1-15-13-11(14(19)16-9-5-3-2-4-6-9)7-10(17(20)21)8-12(13)18(22)23/h2-8,15H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.12 kcal/mol

Physical Properties
Molecular Weight: 316.273 g/mol	logS: -4.73179	SlogP: 2.797	Reactive groups: 0

Topological Properties
Globularity: 0.0378416	Sterimol/B1: 2.0818	Sterimol/B2: 2.50175	Sterimol/B3: 3.87009
Sterimol/B4: 8.65375	Sterimol/L: 15.2851

Surface and Volume Properties
Accessible surface: 509.953	Positive charged surface: 244.783	Negative charged surface: 265.17	Volume: 265.375
Hydrophobic surface: 319.614	Hydrophilic surface: 190.339

Pharmacophoric Properties
Hydrogen bond donors: 2	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.