MMsINC Database Search


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MMsINC code: MMs02139343

Type: Neutral
Formula: C₁₇H₁₃N₃

SMILES:

n1nn(c(C)c1-c1ccccc1)-c1cc(ccc1)C#C

InChI:

InChI=1/C17H13N3/c1-3-14-8-7-11-16(12-14)20-13(2)17(18-19-20)15-9-5-4-6-10-15/h1,4-12H,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.709 kcal/mol

Physical Properties
Molecular Weight: 259.312 g/mol	logS: -4.65983	SlogP: 3.22403	Reactive groups: 0

Topological Properties
Globularity: 0.022929	Sterimol/B1: 2.16807	Sterimol/B2: 3.05216	Sterimol/B3: 3.91885
Sterimol/B4: 5.50354	Sterimol/L: 16.6778

Surface and Volume Properties
Accessible surface: 504.74	Positive charged surface: 226.009	Negative charged surface: 278.731	Volume: 264.875
Hydrophobic surface: 457.162	Hydrophilic surface: 47.578

Pharmacophoric Properties
Hydrogen bond donors: 0	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.