MMsINC Database Search


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MMsINC code: MMs00493418

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

Oc1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C14H12N2O4/c1-9-10(5-4-7-12(9)16(19)20)14(18)15-11-6-2-3-8-13(11)17/h2-8,17H,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.58 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -3.94362	SlogP: 2.86112	Reactive groups: 0

Topological Properties
Globularity: 0.0265008	Sterimol/B1: 2.07168	Sterimol/B2: 2.55505	Sterimol/B3: 3.03359
Sterimol/B4: 6.68385	Sterimol/L: 15.2859

Surface and Volume Properties
Accessible surface: 470.948	Positive charged surface: 239.439	Negative charged surface: 231.509	Volume: 240.75
Hydrophobic surface: 331.425	Hydrophilic surface: 139.523

Pharmacophoric Properties
Hydrogen bond donors: 2	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.