MMsINC Database Search


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MMsINC code: MMs00819112

Type: Neutral
Formula: C₁₃H₁₂N₄O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])cnc1Nc1cc(cc(c1)C)C

InChI:

InChI=1/C13H12N4O4/c1-8-3-9(2)5-10(4-8)15-13-12(17(20)21)6-11(7-14-13)16(18)19/h3-7H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0138 kcal/mol

Physical Properties
Molecular Weight: 288.263 g/mol	logS: -4.58662	SlogP: 3.25844	Reactive groups: 0

Topological Properties
Globularity: 0.0436654	Sterimol/B1: 1.97379	Sterimol/B2: 2.52907	Sterimol/B3: 3.99562
Sterimol/B4: 8.12471	Sterimol/L: 14.7501

Surface and Volume Properties
Accessible surface: 499.754	Positive charged surface: 236.624	Negative charged surface: 263.13	Volume: 248.25
Hydrophobic surface: 320.97	Hydrophilic surface: 178.784

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.