MMsINC Database Search


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MMsINC code: MMs03880739

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)=117.231 kcal/mol

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

Topological Properties
Globularity: 0.00187388	Sterimol/B1: 2.13399	Sterimol/B2: 2.27853	Sterimol/B3: 3.4228
Sterimol/B4: 5.30621	Sterimol/L: 18.9308

Surface and Volume Properties
Accessible surface: 549.763	Positive charged surface: 262.197	Negative charged surface: 287.566	Volume: 268.5
Hydrophobic surface: 266.461	Hydrophilic surface: 283.302

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.