MMsINC Database Search


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MMsINC code: MMs00074249

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O=C1CCCc2c1n(c1c2cc([N+](=O)[O-])cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9516 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -3.08441	SlogP: 2.96467	Reactive groups: 0

Topological Properties
Globularity: 0.034942	Sterimol/B1: 1.9929	Sterimol/B2: 2.92239	Sterimol/B3: 2.95119
Sterimol/B4: 7.65341	Sterimol/L: 13.2366

Surface and Volume Properties
Accessible surface: 429.73	Positive charged surface: 241.315	Negative charged surface: 182.576	Volume: 220.25
Hydrophobic surface: 307.767	Hydrophilic surface: 121.963

Pharmacophoric Properties
Hydrogen bond donors: 0	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.