MMsINC Database Search


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MMsINC code: MMs00003013

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

OC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1422 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -1.89734	SlogP: 0.54917	Reactive groups: 0

Topological Properties
Globularity: 0.0563624	Sterimol/B1: 2.41562	Sterimol/B2: 2.78806	Sterimol/B3: 3.23469
Sterimol/B4: 4.79698	Sterimol/L: 13.1374

Surface and Volume Properties
Accessible surface: 393.987	Positive charged surface: 190.346	Negative charged surface: 203.641	Volume: 181.25
Hydrophobic surface: 171.869	Hydrophilic surface: 222.118

Pharmacophoric Properties
Hydrogen bond donors: 3	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.