MMsINC Database Search


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MMsINC code: MMs03260540

Type: Neutral
Formula: C₉H₈N₂O₄

SMILES:

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

InChI:

InChI=1/C9H8N2O4/c1-6(10-13)9(12)7-3-2-4-8(5-7)11(14)15/h2-6H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3933 kcal/mol

Physical Properties
Molecular Weight: 208.173 g/mol	logS: -3.23465	SlogP: 1.9324	Reactive groups: 0

Topological Properties
Globularity: 0.0774622	Sterimol/B1: 2.23081	Sterimol/B2: 3.96045	Sterimol/B3: 4.42664
Sterimol/B4: 4.58006	Sterimol/L: 12.4822

Surface and Volume Properties
Accessible surface: 387.816	Positive charged surface: 141.139	Negative charged surface: 246.677	Volume: 175.5
Hydrophobic surface: 251.76	Hydrophilic surface: 136.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.