MMsINC Database Search


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MMsINC code: MMs03194429

Type: Neutral
Formula: C₁₆H₁₁N₃O₄

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=C(\C(=O)Nc1ccccc1)/C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.417 kcal/mol

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

Topological Properties
Globularity: 0.116369	Sterimol/B1: 3.0625	Sterimol/B2: 3.41192	Sterimol/B3: 4.66773
Sterimol/B4: 8.5989	Sterimol/L: 13.1962

Surface and Volume Properties
Accessible surface: 523.432	Positive charged surface: 255.556	Negative charged surface: 267.876	Volume: 273.625
Hydrophobic surface: 319.753	Hydrophilic surface: 203.679

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.