MMsINC Database Search


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MMsINC code: MMs02852420

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

O1N(Cc2c(cc([N+](=O)[O-])cc2)C1)C(=O)CC

InChI:

InChI=1/C11H12N2O4/c1-2-11(14)12-6-8-3-4-10(13(15)16)5-9(8)7-17-12/h3-5H,2,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4298 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -2.80134	SlogP: 2.3114	Reactive groups: 1

Topological Properties
Globularity: 0.0454816	Sterimol/B1: 2.51081	Sterimol/B2: 3.7215	Sterimol/B3: 3.78252
Sterimol/B4: 4.32837	Sterimol/L: 14.6633

Surface and Volume Properties
Accessible surface: 429.525	Positive charged surface: 239.376	Negative charged surface: 190.15	Volume: 209.125
Hydrophobic surface: 266.676	Hydrophilic surface: 162.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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.