MMsINC Database Search


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MMsINC code: MMs01457772

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1N(Cc2cc([N+](=O)[O-])ccc2)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C18H17N3O4/c1-2-18(14-8-4-3-5-9-14)16(22)20(17(23)19-18)12-13-7-6-10-15(11-13)21(24)25/h3-11H,2,12H2,1H3,(H,19,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5923 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.8895	SlogP: 3.53	Reactive groups: 0

Topological Properties
Globularity: 0.210962	Sterimol/B1: 1.97219	Sterimol/B2: 4.09665	Sterimol/B3: 4.40039
Sterimol/B4: 8.87318	Sterimol/L: 12.4614

Surface and Volume Properties
Accessible surface: 551.156	Positive charged surface: 274.638	Negative charged surface: 276.518	Volume: 310.25
Hydrophobic surface: 375.152	Hydrophilic surface: 176.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.