MMsINC Database Search


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MMsINC code: MMs01267583

Type: Neutral
Formula: C₁₉H₁₄N₂O₄

SMILES:

O(c1ccc(cc1[N+](=O)[O-])C(=O)N)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H14N2O4/c20-19(22)15-8-11-18(17(12-15)21(23)24)25-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12H,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.678 kcal/mol

Physical Properties
Molecular Weight: 334.331 g/mol	logS: -6.63632	SlogP: 4.153	Reactive groups: 0

Topological Properties
Globularity: 0.0580402	Sterimol/B1: 3.32326	Sterimol/B2: 3.57969	Sterimol/B3: 3.99108
Sterimol/B4: 6.46054	Sterimol/L: 17.4412

Surface and Volume Properties
Accessible surface: 564.382	Positive charged surface: 261.337	Negative charged surface: 293.278	Volume: 304
Hydrophobic surface: 382.577	Hydrophilic surface: 181.805

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.