MMsINC Database Search


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MMsINC code: MMs02354505

Type: Neutral
Formula: C₁₀H₈N₂O₄

SMILES:

O(C(C#N)c1cc([N+](=O)[O-])ccc1)C(=O)C

InChI:

InChI=1/C10H8N2O4/c1-7(13)16-10(6-11)8-3-2-4-9(5-8)12(14)15/h2-5,10H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4846 kcal/mol

Physical Properties
Molecular Weight: 220.184 g/mol	logS: -2.94157	SlogP: 1.81808	Reactive groups: 0

Topological Properties
Globularity: 0.116581	Sterimol/B1: 2.22598	Sterimol/B2: 4.04379	Sterimol/B3: 4.50356
Sterimol/B4: 6.00051	Sterimol/L: 13.1451

Surface and Volume Properties
Accessible surface: 422.127	Positive charged surface: 180.312	Negative charged surface: 241.815	Volume: 191.25
Hydrophobic surface: 232.007	Hydrophilic surface: 190.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.