MMsINC Database Search


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MMsINC code: MMs03313309

Type: Neutral
Formula: C₁₆H₁₀N₄O₅

SMILES:

Oc1nc(nc2c1cc([N+](=O)[O-])cc2)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H10N4O5/c21-16-13-9-12(20(24)25)6-7-14(13)17-15(18-16)8-3-10-1-4-11(5-2-10)19(22)23/h1-9H,(H,17,18,21)/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4728 kcal/mol

Physical Properties
Molecular Weight: 338.279 g/mol	logS: -5.74329	SlogP: 3.3222	Reactive groups: 0

Topological Properties
Globularity: 0.00084825	Sterimol/B1: 2.12249	Sterimol/B2: 2.19232	Sterimol/B3: 3.23929
Sterimol/B4: 5.77116	Sterimol/L: 19.5112

Surface and Volume Properties
Accessible surface: 554.652	Positive charged surface: 218.267	Negative charged surface: 330.85	Volume: 282.5
Hydrophobic surface: 295.984	Hydrophilic surface: 258.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.