MMsINC Database Search


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MMsINC code: MMs02202510

Type: Neutral
Formula: C₂₀H₁₄N₄O₄

SMILES:

Oc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14N4O4/c25-18-10-7-13(21-20(26)12-5-8-14(9-6-12)24(27)28)11-15(18)19-22-16-3-1-2-4-17(16)23-19/h1-11,25H,(H,21,26)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.381 kcal/mol

Physical Properties
Molecular Weight: 374.356 g/mol	logS: -6.88851	SlogP: 4.096	Reactive groups: 0

Topological Properties
Globularity: 0.0118746	Sterimol/B1: 2.59109	Sterimol/B2: 3.02725	Sterimol/B3: 3.51291
Sterimol/B4: 8.32517	Sterimol/L: 19.3941

Surface and Volume Properties
Accessible surface: 611.793	Positive charged surface: 303.099	Negative charged surface: 308.694	Volume: 329.125
Hydrophobic surface: 429.177	Hydrophilic surface: 182.616

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.