MMsINC Database Search


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MMsINC code: MMs00625135

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

O(C(=O)c1cccnc1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H10N2O4/c16-13(11-4-2-6-14-8-11)19-9-10-3-1-5-12(7-10)15(17)18/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6198 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -3.0666	SlogP: 2.6132	Reactive groups: 0

Topological Properties
Globularity: 0.0969802	Sterimol/B1: 2.39836	Sterimol/B2: 2.94343	Sterimol/B3: 4.94919
Sterimol/B4: 5.31576	Sterimol/L: 15.1498

Surface and Volume Properties
Accessible surface: 477.399	Positive charged surface: 255.607	Negative charged surface: 221.792	Volume: 229.5
Hydrophobic surface: 335.195	Hydrophilic surface: 142.204

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.