MMsINC Database Search


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MMsINC code: MMs00620298

Type: Neutral
Formula: C₂₀H₁₄N₂O₄

SMILES:

o1c2c(nc1-c1cc(Oc3ccc([N+](=O)[O-])cc3)ccc1)cc(cc2)C

InChI:

InChI=1/C20H14N2O4/c1-13-5-10-19-18(11-13)21-20(26-19)14-3-2-4-17(12-14)25-16-8-6-15(7-9-16)22(23)24/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.339 kcal/mol

Physical Properties
Molecular Weight: 346.342 g/mol	logS: -7.74741	SlogP: 5.50372	Reactive groups: 0

Topological Properties
Globularity: 0.0497008	Sterimol/B1: 3.61853	Sterimol/B2: 4.05684	Sterimol/B3: 4.37414
Sterimol/B4: 7.18471	Sterimol/L: 17.4957

Surface and Volume Properties
Accessible surface: 604.613	Positive charged surface: 300.001	Negative charged surface: 304.613	Volume: 315.125
Hydrophobic surface: 484.47	Hydrophilic surface: 120.143

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.