MMsINC Database Search


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MMsINC code: MMs02491412

Type: Neutral
Formula: C₁₄H₁₀N₄O₆

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N/N=C/c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C14H10N4O6/c19-13-3-1-11(17(21)22)5-9(13)7-15-16-8-10-6-12(18(23)24)2-4-14(10)20/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)=143.519 kcal/mol

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

Topological Properties
Globularity: 0.0861163	Sterimol/B1: 3.47056	Sterimol/B2: 3.75844	Sterimol/B3: 4.51565
Sterimol/B4: 5.38359	Sterimol/L: 14.9006

Surface and Volume Properties
Accessible surface: 505.431	Positive charged surface: 253.623	Negative charged surface: 251.808	Volume: 267.375
Hydrophobic surface: 242.213	Hydrophilic surface: 263.218

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.