MMsINC Database Search


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MMsINC code: MMs03959333

Type: Neutral
Formula: C₁₄H₁₀N₄O₆

SMILES:

Oc1cc(O)c([N+](=O)[O-])cc1\C=N\N=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H10N4O6/c19-13-6-14(20)12(18(23)24)5-10(13)8-16-15-7-9-1-3-11(4-2-9)17(21)22/h1-8,19-20H/b15-7+,16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.323 kcal/mol

Physical Properties
Molecular Weight: 330.256 g/mol	logS: -4.34946	SlogP: 2.3672	Reactive groups: 0

Topological Properties
Globularity: 0.00192476	Sterimol/B1: 2.11599	Sterimol/B2: 2.19862	Sterimol/B3: 2.67955
Sterimol/B4: 6.1857	Sterimol/L: 19.1021

Surface and Volume Properties
Accessible surface: 548.237	Positive charged surface: 264.534	Negative charged surface: 283.702	Volume: 272
Hydrophobic surface: 264.307	Hydrophilic surface: 283.93

Pharmacophoric Properties
Hydrogen bond donors: 2	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.