MMsINC Database Search


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MMsINC code: MMs01620879

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O=C(Nc1ccc(cc1)C(=O)N(C)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H15N3O4/c1-18(2)16(21)11-6-8-13(9-7-11)17-15(20)12-4-3-5-14(10-12)19(22)23/h3-10H,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.314 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.18524	SlogP: 2.5489	Reactive groups: 0

Topological Properties
Globularity: 0.0415079	Sterimol/B1: 3.46632	Sterimol/B2: 3.75289	Sterimol/B3: 3.96804
Sterimol/B4: 4.62593	Sterimol/L: 18.3077

Surface and Volume Properties
Accessible surface: 550.753	Positive charged surface: 307.666	Negative charged surface: 243.087	Volume: 282.5
Hydrophobic surface: 394.758	Hydrophilic surface: 155.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.