MMsINC Database Search


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MMsINC code: MMs00771679

Type: Neutral
Formula: C₁₄H₁₃N₃O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1Nc1cc(C)c(cc1)C

InChI:

InChI=1/C14H13N3O4/c1-9-3-4-11(7-10(9)2)15-13-6-5-12(16(18)19)8-14(13)17(20)21/h3-8,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.87 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -5.5335	SlogP: 3.86344	Reactive groups: 0

Topological Properties
Globularity: 0.109715	Sterimol/B1: 2.52698	Sterimol/B2: 2.97731	Sterimol/B3: 5.4369
Sterimol/B4: 5.43887	Sterimol/L: 14.6502

Surface and Volume Properties
Accessible surface: 494.105	Positive charged surface: 220.745	Negative charged surface: 273.359	Volume: 255.25
Hydrophobic surface: 329.434	Hydrophilic surface: 164.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.