MMsINC Database Search


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MMsINC code: MMs00272814

Type: Neutral
Formula: C₁₁H₁₀N₂O₄

SMILES:

OC=1c2c(N(CC)C(=O)C=1[N+](=O)[O-])cccc2

InChI:

InChI=1/C11H10N2O4/c1-2-12-8-6-4-3-5-7(8)10(14)9(11(12)15)13(16)17/h3-6,14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3535 kcal/mol

Physical Properties
Molecular Weight: 234.211 g/mol	logS: -2.93675	SlogP: 1.5564	Reactive groups: 1

Topological Properties
Globularity: 0.0646912	Sterimol/B1: 2.07595	Sterimol/B2: 2.16562	Sterimol/B3: 3.42633
Sterimol/B4: 7.98469	Sterimol/L: 10.6022

Surface and Volume Properties
Accessible surface: 396.478	Positive charged surface: 209.969	Negative charged surface: 186.509	Volume: 200.25
Hydrophobic surface: 237.151	Hydrophilic surface: 159.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.