MMsINC Database Search


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MMsINC code: MMs02641914

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(C(=O)C(NO)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C13H16N2O3/c1-2-18-13(16)12(15-17)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14-15,17H,2,7H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1319 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.93994	SlogP: 1.62087	Reactive groups: 0

Topological Properties
Globularity: 0.0375132	Sterimol/B1: 2.8339	Sterimol/B2: 3.29169	Sterimol/B3: 3.75379
Sterimol/B4: 5.26566	Sterimol/L: 15.6262

Surface and Volume Properties
Accessible surface: 477.111	Positive charged surface: 321.461	Negative charged surface: 151.816	Volume: 240.25
Hydrophobic surface: 320.091	Hydrophilic surface: 157.02

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.