MMsINC Database Search


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MMsINC code: MMs01367230

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1N(Cc2ccc([N+](=O)[O-])cc2)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C18H17N3O4/c1-12-3-7-14(8-4-12)18(2)16(22)20(17(23)19-18)11-13-5-9-15(10-6-13)21(24)25/h3-10H,11H2,1-2H3,(H,19,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4386 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -5.16165	SlogP: 3.44832	Reactive groups: 0

Topological Properties
Globularity: 0.0822849	Sterimol/B1: 3.20589	Sterimol/B2: 3.65691	Sterimol/B3: 4.67928
Sterimol/B4: 4.91909	Sterimol/L: 17.8508

Surface and Volume Properties
Accessible surface: 567.504	Positive charged surface: 286.459	Negative charged surface: 281.045	Volume: 309.25
Hydrophobic surface: 388.462	Hydrophilic surface: 179.042

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.