MMsINC Database Search


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MMsINC code: MMs00613997

Type: Neutral
Formula: C₁₆H₁₁N₃O₄

SMILES:

Oc1ccc(NC(=O)\C(=C/c2ccc([N+](=O)[O-])cc2)\C#N)cc1

InChI:

InChI=1/C16H11N3O4/c17-10-12(9-11-1-5-14(6-2-11)19(22)23)16(21)18-13-3-7-15(20)8-4-13/h1-9,20H,(H,18,21)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.838 kcal/mol

Physical Properties
Molecular Weight: 309.281 g/mol	logS: -4.67593	SlogP: 2.84608	Reactive groups: 0

Topological Properties
Globularity: 0.072986	Sterimol/B1: 2.34181	Sterimol/B2: 4.01478	Sterimol/B3: 6.11542
Sterimol/B4: 6.35194	Sterimol/L: 13.8386

Surface and Volume Properties
Accessible surface: 535.326	Positive charged surface: 257.943	Negative charged surface: 277.384	Volume: 271.875
Hydrophobic surface: 309.373	Hydrophilic surface: 225.953

Pharmacophoric Properties
Hydrogen bond donors: 2	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.