MMsINC Database Search


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MMsINC code: MMs01695349

Type: Ionized
Formula: C₁₈H₁₁N₂O₄-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H12N2O4/c21-18(22)16-11-13(19-17-4-2-1-3-15(16)17)8-5-12-6-9-14(10-7-12)20(23)24/h1-11H,(H,21,22)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8193 kcal/mol

Physical Properties
Molecular Weight: 319.296 g/mol	logS: -5.3937	SlogP: 2.6769	Reactive groups: 0

Topological Properties
Globularity: 0.015326	Sterimol/B1: 2.66253	Sterimol/B2: 3.12493	Sterimol/B3: 3.54593
Sterimol/B4: 6.80047	Sterimol/L: 17.6333

Surface and Volume Properties
Accessible surface: 552.885	Positive charged surface: 227.974	Negative charged surface: 319.047	Volume: 287.75
Hydrophobic surface: 366.816	Hydrophilic surface: 186.069

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01695348
ENAMINE-ZINC06753700