MMsINC Database Search


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MMsINC code: MMs03709256

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

Oc1ccccc1C(=O)N=NC(=C)c1cc(N(O)O)c(cc1)C

InChI:

InChI=1/C16H15N3O4/c1-10-7-8-12(9-14(10)19(22)23)11(2)17-18-16(21)13-5-3-4-6-15(13)20/h3-9,20,22-23H,2H2,1H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.539 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -3.24103	SlogP: 3.54872	Reactive groups: 1

Topological Properties
Globularity: 0.00865733	Sterimol/B1: 2.65939	Sterimol/B2: 2.85873	Sterimol/B3: 3.04305
Sterimol/B4: 5.92029	Sterimol/L: 17.2652

Surface and Volume Properties
Accessible surface: 568.861	Positive charged surface: 306.963	Negative charged surface: 261.898	Volume: 288
Hydrophobic surface: 356.916	Hydrophilic surface: 211.945

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