MMsINC Database Search


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MMsINC code: MMs00434250

Type: Neutral
Formula: C₁₉H₁₅N₃O₅

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(O)c2N=Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H15N3O5/c23-16-9-8-14-13-6-1-2-7-15(13)19(24)27-18(14)17(16)21-20-11-4-3-5-12(10-11)22(25)26/h3-5,8-10,23H,1-2,6-7H2/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.521 kcal/mol

Physical Properties
Molecular Weight: 365.345 g/mol	logS: -6.36783	SlogP: 4.9624	Reactive groups: 0

Topological Properties
Globularity: 0.00968432	Sterimol/B1: 2.60904	Sterimol/B2: 2.91161	Sterimol/B3: 2.97828
Sterimol/B4: 7.67911	Sterimol/L: 18.6127

Surface and Volume Properties
Accessible surface: 589.63	Positive charged surface: 318.875	Negative charged surface: 270.755	Volume: 316.125
Hydrophobic surface: 416.567	Hydrophilic surface: 173.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.