MMsINC Database Search


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MMsINC code: MMs03238904

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

OCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C15H17N3O/c1-18(2)15-9-7-14(8-10-15)17-16-13-5-3-12(11-19)4-6-13/h3-10,19H,11H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.281 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -2.97611	SlogP: 3.9267	Reactive groups: 0

Topological Properties
Globularity: 0.00886034	Sterimol/B1: 2.51175	Sterimol/B2: 2.89952	Sterimol/B3: 2.90187
Sterimol/B4: 5.02191	Sterimol/L: 17.9078

Surface and Volume Properties
Accessible surface: 524.429	Positive charged surface: 362.312	Negative charged surface: 162.116	Volume: 262.25
Hydrophobic surface: 461.088	Hydrophilic surface: 63.341

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.