MMsINC Database Search


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MMsINC code: MMs01592453

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O(CC)c1ccccc1NC(=O)\C(=C/c1ccccc1[N+](=O)[O-])\C#N

InChI:

InChI=1/C18H15N3O4/c1-2-25-17-10-6-4-8-15(17)20-18(22)14(12-19)11-13-7-3-5-9-16(13)21(23)24/h3-11H,2H2,1H3,(H,20,22)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.678 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -5.41547	SlogP: 3.53918	Reactive groups: 0

Topological Properties
Globularity: 0.0511811	Sterimol/B1: 1.97607	Sterimol/B2: 3.45287	Sterimol/B3: 4.35132
Sterimol/B4: 8.65901	Sterimol/L: 15.7573

Surface and Volume Properties
Accessible surface: 589.392	Positive charged surface: 304.522	Negative charged surface: 284.87	Volume: 308.375
Hydrophobic surface: 404.143	Hydrophilic surface: 185.249

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.