MMsINC Database Search


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MMsINC code: MMs01644007

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O(CC(=O)c1c2c([nH]c1C)cccc2)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H14N2O4/c1-11-17(12-6-2-3-7-13(12)18-11)15(20)10-23-16-9-5-4-8-14(16)19(21)22/h2-9,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.155 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.92803	SlogP: 3.64622	Reactive groups: 0

Topological Properties
Globularity: 0.113712	Sterimol/B1: 2.23853	Sterimol/B2: 4.29477	Sterimol/B3: 4.93867
Sterimol/B4: 8.28565	Sterimol/L: 15.2307

Surface and Volume Properties
Accessible surface: 542.355	Positive charged surface: 264.527	Negative charged surface: 273.008	Volume: 282
Hydrophobic surface: 412.71	Hydrophilic surface: 129.645

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.