MMsINC Database Search


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MMsINC code: MMs00016376

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

OC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.861 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.17449	SlogP: 3.8662	Reactive groups: 0

Topological Properties
Globularity: 0.00414356	Sterimol/B1: 2.51323	Sterimol/B2: 2.51498	Sterimol/B3: 2.83882
Sterimol/B4: 5.13945	Sterimol/L: 17.9324

Surface and Volume Properties
Accessible surface: 521.802	Positive charged surface: 336.023	Negative charged surface: 185.78	Volume: 263.375
Hydrophobic surface: 427.447	Hydrophilic surface: 94.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00016378
ACROSORGANICS-ZINC03900127