MMsINC Database Search


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MMsINC code: MMs00730781

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C(N1c2c(CC1C)cccc2)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H16N2O3/c1-12-10-13-6-2-4-8-15(13)18(12)17(20)11-14-7-3-5-9-16(14)19(21)22/h2-9,12H,10-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.844 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.61166	SlogP: 3.11504	Reactive groups: 0

Topological Properties
Globularity: 0.122425	Sterimol/B1: 2.34687	Sterimol/B2: 3.8408	Sterimol/B3: 4.62982
Sterimol/B4: 8.09165	Sterimol/L: 14.5275

Surface and Volume Properties
Accessible surface: 506.31	Positive charged surface: 272.944	Negative charged surface: 233.366	Volume: 275.75
Hydrophobic surface: 409.569	Hydrophilic surface: 96.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.