MMsINC Database Search


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MMsINC code: MMs02159984

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O(\N=C(\C(CC)(C)C)/c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O
-]

InChI:

InChI=1/C18H19N3O5/c1-4-18(2,3)17(13-8-6-5-7-9-13)19-26-16-11-10-14(20(22)23)12-15(16)21(24)25/h5-12H,4H2,1-3H3/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.67 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -6.35802	SlogP: 4.7223	Reactive groups: 0

Topological Properties
Globularity: 0.173319	Sterimol/B1: 2.29009	Sterimol/B2: 2.4652	Sterimol/B3: 6.88032
Sterimol/B4: 8.1056	Sterimol/L: 15.7842

Surface and Volume Properties
Accessible surface: 571.153	Positive charged surface: 264.564	Negative charged surface: 306.589	Volume: 321.875
Hydrophobic surface: 381.547	Hydrophilic surface: 189.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.