MMsINC Database Search


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MMsINC code: MMs00412321

Type: Neutral
Formula: C₁₇H₁₂N₄O₅

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1C)\C(=C/c1cc([N+](=O)[O-])ccc1)\C
#N

InChI:

InChI=1/C17H12N4O5/c1-11-7-15(21(25)26)5-6-16(11)19-17(22)13(10-18)8-12-3-2-4-14(9-12)20(23)24/h2-9H,1H3,(H,19,22)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.277 kcal/mol

Physical Properties
Molecular Weight: 352.306 g/mol	logS: -5.98858	SlogP: 3.3571	Reactive groups: 0

Topological Properties
Globularity: 0.00838639	Sterimol/B1: 2.26426	Sterimol/B2: 2.53982	Sterimol/B3: 2.93432
Sterimol/B4: 6.94091	Sterimol/L: 18.2202

Surface and Volume Properties
Accessible surface: 567.912	Positive charged surface: 229.537	Negative charged surface: 338.375	Volume: 302.75
Hydrophobic surface: 331.819	Hydrophilic surface: 236.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.