MMsINC Database Search


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MMsINC code: MMs00189878

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O=C1NC(C(C(=O)Nc2ccccc2)=C(N1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H16N4O4/c1-11-15(17(23)20-13-5-3-2-4-6-13)16(21-18(24)19-11)12-7-9-14(10-8-12)22(25)26/h2-10,16H,1H3,(H,20,23)(H2,19,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4161 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -4.89605	SlogP: 2.9569	Reactive groups: 0

Topological Properties
Globularity: 0.179633	Sterimol/B1: 2.33402	Sterimol/B2: 2.40652	Sterimol/B3: 5.00544
Sterimol/B4: 10.6404	Sterimol/L: 14.5901

Surface and Volume Properties
Accessible surface: 563.48	Positive charged surface: 278.115	Negative charged surface: 285.365	Volume: 314.375
Hydrophobic surface: 364.123	Hydrophilic surface: 199.357

Pharmacophoric Properties
Hydrogen bond donors: 3	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.