MMsINC Database Search


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MMsINC code: MMs01666898

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O=C(Nc1ccc(cc1)C)CN(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H17N3O3/c1-12-3-5-13(6-4-12)17-16(20)11-18(2)14-7-9-15(10-8-14)19(21)22/h3-10H,11H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.437 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -4.57287	SlogP: 2.97812	Reactive groups: 0

Topological Properties
Globularity: 0.0756995	Sterimol/B1: 2.70722	Sterimol/B2: 3.83646	Sterimol/B3: 4.13651
Sterimol/B4: 6.56289	Sterimol/L: 16.4222

Surface and Volume Properties
Accessible surface: 545.596	Positive charged surface: 310.362	Negative charged surface: 235.234	Volume: 286.125
Hydrophobic surface: 422.431	Hydrophilic surface: 123.165

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.