MMsINC Database Search


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MMsINC code: MMs03338897

Type: Neutral
Formula: C₁₅H₁₀N₂O₅

SMILES:

o1c(ccc1\C=C(\C#N)/C(OC)=O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H10N2O5/c1-21-15(18)10(9-16)8-11-6-7-14(22-11)12-4-2-3-5-13(12)17(19)20/h2-8H,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1144 kcal/mol

Physical Properties
Molecular Weight: 298.254 g/mol	logS: -5.59637	SlogP: 2.93478	Reactive groups: 0

Topological Properties
Globularity: 0.0488651	Sterimol/B1: 2.74969	Sterimol/B2: 3.25912	Sterimol/B3: 4.23535
Sterimol/B4: 6.28491	Sterimol/L: 15.5336

Surface and Volume Properties
Accessible surface: 505.6	Positive charged surface: 274.156	Negative charged surface: 231.445	Volume: 260.25
Hydrophobic surface: 363.093	Hydrophilic surface: 142.507

Pharmacophoric Properties
Hydrogen bond donors: 0	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.