MMsINC Database Search


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MMsINC code: MMs01719923

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C16H15N3O4/c1-18(2)16(21)12-3-7-13(8-4-12)17-15(20)11-5-9-14(10-6-11)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 kcal/mol

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

Topological Properties
Globularity: 0.0258995	Sterimol/B1: 2.909	Sterimol/B2: 3.14058	Sterimol/B3: 3.46492
Sterimol/B4: 4.80456	Sterimol/L: 18.6824

Surface and Volume Properties
Accessible surface: 547.272	Positive charged surface: 307.388	Negative charged surface: 239.884	Volume: 280.375
Hydrophobic surface: 394.413	Hydrophilic surface: 152.859

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.