MMsINC Database Search


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MMsINC code: MMs02983243

Type: Neutral
Formula: C₂₃H₁₇N₃O₄

SMILES:

o1c2c(nc1-c1ccc(\N=C\C=C\c3ccccc3[N+](=O)[O-])cc1)cc(OC)cc2

InChI:

InChI=1/C23H17N3O4/c1-29-19-12-13-22-20(15-19)25-23(30-22)17-8-10-18(11-9-17)24-14-4-6-16-5-2-3-7-21(16)26(27)28/h2-15H,1H3/b6-4+,24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.417 kcal/mol

Physical Properties
Molecular Weight: 399.406 g/mol	logS: -7.97172	SlogP: 5.8273	Reactive groups: 0

Topological Properties
Globularity: 0.0134588	Sterimol/B1: 2.891	Sterimol/B2: 3.68861	Sterimol/B3: 4.20237
Sterimol/B4: 5.44919	Sterimol/L: 24.2946

Surface and Volume Properties
Accessible surface: 690.557	Positive charged surface: 377.155	Negative charged surface: 313.402	Volume: 370.375
Hydrophobic surface: 547.459	Hydrophilic surface: 143.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.