MMsINC Database Search


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MMsINC code: MMs02237976

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O=C1CCCc2[nH]c3cc([N+](=O)[O-])c(cc3c12)C

InChI:

InChI=1/C13H12N2O3/c1-7-5-8-10(6-11(7)15(17)18)14-9-3-2-4-12(16)13(8)9/h5-6,14H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9377 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -3.35087	SlogP: 2.90349	Reactive groups: 0

Topological Properties
Globularity: 0.0288208	Sterimol/B1: 2.74203	Sterimol/B2: 2.77397	Sterimol/B3: 3.02134
Sterimol/B4: 5.7849	Sterimol/L: 13.3853

Surface and Volume Properties
Accessible surface: 431.833	Positive charged surface: 238.259	Negative charged surface: 188.284	Volume: 217.375
Hydrophobic surface: 293.566	Hydrophilic surface: 138.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.