MMsINC Database Search


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MMsINC code: MMs03015988

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(Nc1ccccc1)C

InChI:

InChI=1/C16H17N3O4/c1-11(17-12-6-4-3-5-7-12)16(20)18-14-10-13(19(21)22)8-9-15(14)23-2/h3-11,17H,1-2H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.034 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -4.34559	SlogP: 3.0425	Reactive groups: 0

Topological Properties
Globularity: 0.0548555	Sterimol/B1: 2.03171	Sterimol/B2: 5.09941	Sterimol/B3: 5.18203
Sterimol/B4: 6.3156	Sterimol/L: 16.0894

Surface and Volume Properties
Accessible surface: 560.302	Positive charged surface: 322.104	Negative charged surface: 238.198	Volume: 290.375
Hydrophobic surface: 408.394	Hydrophilic surface: 151.908

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: no related molecules available.