MMsINC Database Search


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MMsINC code: MMs02404604

Type: Neutral
Formula: C₁₀H₁₀N₂O₅

SMILES:

OC(=O)CC\C(=N\O)\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C10H10N2O5/c13-10(14)5-4-9(11-15)7-2-1-3-8(6-7)12(16)17/h1-3,6,15H,4-5H2,(H,13,14)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2058 kcal/mol

Physical Properties
Molecular Weight: 238.199 g/mol	logS: -2.05492	SlogP: 1.6379	Reactive groups: 0

Topological Properties
Globularity: 0.0534235	Sterimol/B1: 2.49888	Sterimol/B2: 2.55642	Sterimol/B3: 3.32998
Sterimol/B4: 7.23025	Sterimol/L: 14.0455

Surface and Volume Properties
Accessible surface: 432.736	Positive charged surface: 208.195	Negative charged surface: 224.541	Volume: 202.125
Hydrophobic surface: 182.614	Hydrophilic surface: 250.122

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02404605
NCID-ZINC04776078