MMsINC Database Search


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MMsINC code: MMs00328334

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

O=C1N(CCCC)C(=O)c2c3c1cc([N+](=O)[O-])cc3ccc2

InChI:

InChI=1/C16H14N2O4/c1-2-3-7-17-15(19)12-6-4-5-10-8-11(18(21)22)9-13(14(10)12)16(17)20/h4-6,8-9H,2-3,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5064 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -5.64704	SlogP: 3.1441	Reactive groups: 0

Topological Properties
Globularity: 0.0490237	Sterimol/B1: 2.09562	Sterimol/B2: 4.32854	Sterimol/B3: 5.43047
Sterimol/B4: 5.92319	Sterimol/L: 15.2869

Surface and Volume Properties
Accessible surface: 514.181	Positive charged surface: 263.841	Negative charged surface: 237.365	Volume: 265.5
Hydrophobic surface: 351.027	Hydrophilic surface: 163.154

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.