MMsINC Database Search


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MMsINC code: MMs00042533

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

OC(CNCc1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H16N2O3/c18-15(11-16-10-12-4-2-1-3-5-12)13-6-8-14(9-7-13)17(19)20/h1-9,15-16,18H,10-11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1173 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.48097	SlogP: 2.7799	Reactive groups: 0

Topological Properties
Globularity: 0.0350896	Sterimol/B1: 3.28778	Sterimol/B2: 3.41936	Sterimol/B3: 3.60661
Sterimol/B4: 3.72952	Sterimol/L: 17.6902

Surface and Volume Properties
Accessible surface: 523.931	Positive charged surface: 271.894	Negative charged surface: 252.037	Volume: 262.125
Hydrophobic surface: 382.836	Hydrophilic surface: 141.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00042534
APOLLO-ZINC00086662