MMsINC Database Search


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MMsINC code: MMs01623414

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1c2c(ccc1C\C(=N\N)\c1ccccc1)cccc2

InChI:

InChI=1/C17H15N3/c18-20-17(13-6-2-1-3-7-13)12-15-11-10-14-8-4-5-9-16(14)19-15/h1-11H,12,18H2/b20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.603 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -4.44131	SlogP: 3.14027	Reactive groups: 0

Topological Properties
Globularity: 0.111854	Sterimol/B1: 3.06855	Sterimol/B2: 3.34901	Sterimol/B3: 3.478
Sterimol/B4: 7.46274	Sterimol/L: 13.2096

Surface and Volume Properties
Accessible surface: 499.12	Positive charged surface: 288.588	Negative charged surface: 205.07	Volume: 266.625
Hydrophobic surface: 417.987	Hydrophilic surface: 81.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.