MMsINC Database Search


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MMsINC code: MMs03516402

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(N=Nc1c2c([nH]c1-c1cc(ccc1)C)cccc2)C

InChI:

InChI=1/C17H15N3O/c1-11-6-5-7-13(10-11)16-17(20-19-12(2)21)14-8-3-4-9-15(14)18-16/h3-10,18H,1-2H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5648 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -5.00749	SlogP: 4.77352	Reactive groups: 0

Topological Properties
Globularity: 0.0526178	Sterimol/B1: 2.3925	Sterimol/B2: 4.34627	Sterimol/B3: 5.33993
Sterimol/B4: 6.61787	Sterimol/L: 13.902

Surface and Volume Properties
Accessible surface: 533.665	Positive charged surface: 293.907	Negative charged surface: 233.528	Volume: 273.875
Hydrophobic surface: 462.682	Hydrophilic surface: 70.983

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.