MMsINC Database Search


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MMsINC code: MMs01529037

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1

InChI:

InChI=1/C9H10N2O4/c1-10(2)7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.368 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -2.07192	SlogP: 1.359	Reactive groups: 0

Topological Properties
Globularity: 0.109577	Sterimol/B1: 2.38445	Sterimol/B2: 3.08596	Sterimol/B3: 4.76335
Sterimol/B4: 5.96543	Sterimol/L: 11.6563

Surface and Volume Properties
Accessible surface: 390.338	Positive charged surface: 237.647	Negative charged surface: 152.69	Volume: 183.25
Hydrophobic surface: 222.537	Hydrophilic surface: 167.801

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01529038
ENAMINE-ZINC03887890