MMsINC Database Search


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MMsINC code: MMs02477422

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O(Cc1cc(N=Nc2ccccc2)ccc1)C(=O)C(N)CC(O)=O

InChI:

InChI=1/C17H17N3O4/c18-15(10-16(21)22)17(23)24-11-12-5-4-8-14(9-12)20-19-13-6-2-1-3-7-13/h1-9,15H,10-11,18H2,(H,21,22)/b20-19+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3955 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.22853	SlogP: 3.2136	Reactive groups: 0

Topological Properties
Globularity: 0.0622937	Sterimol/B1: 2.90647	Sterimol/B2: 4.18607	Sterimol/B3: 4.33801
Sterimol/B4: 7.26498	Sterimol/L: 18.6125

Surface and Volume Properties
Accessible surface: 617.001	Positive charged surface: 350.554	Negative charged surface: 266.446	Volume: 307.25
Hydrophobic surface: 436.573	Hydrophilic surface: 180.428

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.