MMsINC Database Search


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MMsINC code: MMs00286124

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

o1c2c(nc1-c1cc(\N=C\c3cc([N+](=O)[O-])ccc3O)ccc1)cc(cc2C)C

InChI:

InChI=1/C22H17N3O4/c1-13-8-14(2)21-19(9-13)24-22(29-21)15-4-3-5-17(10-15)23-12-16-11-18(25(27)28)6-7-20(16)26/h3-12,26H,1-2H3/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.535 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -7.68796	SlogP: 5.47604	Reactive groups: 0

Topological Properties
Globularity: 0.020537	Sterimol/B1: 2.3065	Sterimol/B2: 3.55621	Sterimol/B3: 3.74707
Sterimol/B4: 8.92711	Sterimol/L: 20.4362

Surface and Volume Properties
Accessible surface: 675.838	Positive charged surface: 362.542	Negative charged surface: 313.296	Volume: 358.75
Hydrophobic surface: 506.591	Hydrophilic surface: 169.247

Pharmacophoric Properties
Hydrogen bond donors: 1	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.