MMsINC Database Search


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MMsINC code: MMs00737431

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0883 kcal/mol

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

Topological Properties
Globularity: 0.0298607	Sterimol/B1: 2.47104	Sterimol/B2: 2.86012	Sterimol/B3: 2.92542
Sterimol/B4: 6.50281	Sterimol/L: 14.5181

Surface and Volume Properties
Accessible surface: 461.454	Positive charged surface: 246.673	Negative charged surface: 214.781	Volume: 239.875
Hydrophobic surface: 316.828	Hydrophilic surface: 144.626

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.