MMsINC Database Search


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MMsINC code: MMs03227806

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H12N2O5/c1-22-15(19)10-2-4-12(5-3-10)16-9-11-8-13(17(20)21)6-7-14(11)18/h2-9,18H,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.802 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -4.11963	SlogP: 2.8376	Reactive groups: 0

Topological Properties
Globularity: 0.0165946	Sterimol/B1: 2.55969	Sterimol/B2: 2.87216	Sterimol/B3: 3.86168
Sterimol/B4: 5.18346	Sterimol/L: 17.9448

Surface and Volume Properties
Accessible surface: 537.164	Positive charged surface: 301.206	Negative charged surface: 235.957	Volume: 266.75
Hydrophobic surface: 362	Hydrophilic surface: 175.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.