MMsINC Database Search


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MMsINC code: MMs00737430

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O=C1N(C(=O)C2C1CCCC2)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H14N2O4/c17-13-11-6-1-2-7-12(11)14(18)15(13)9-4-3-5-10(8-9)16(19)20/h3-5,8,11-12H,1-2,6-7H2/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2217 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -3.90314	SlogP: 2.2744	Reactive groups: 0

Topological Properties
Globularity: 0.0745205	Sterimol/B1: 2.48561	Sterimol/B2: 2.97285	Sterimol/B3: 3.84336
Sterimol/B4: 6.44999	Sterimol/L: 13.6306

Surface and Volume Properties
Accessible surface: 454.696	Positive charged surface: 244.726	Negative charged surface: 209.97	Volume: 239.125
Hydrophobic surface: 319.547	Hydrophilic surface: 135.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.