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MMsINC code: MMs01536561

Type: Neutral
Formula: C₁₅H₁₁N₄+

SMILES:

[nH+]1c2c([nH]c1/C(=C\c1cccnc1)/C#N)cccc2

InChI:

InChI=1/C15H10N4/c16-9-12(8-11-4-3-7-17-10-11)15-18-13-5-1-2-6-14(13)19-15/h1-8,10H,(H,18,19)/p+1/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8541 kcal/mol

Physical Properties
Molecular Weight: 247.281 g/mol	logS: -2.98811	SlogP: 2.44118	Reactive groups: 0

Topological Properties
Globularity: 0.0346356	Sterimol/B1: 3.30566	Sterimol/B2: 3.3514	Sterimol/B3: 4.4542
Sterimol/B4: 4.5198	Sterimol/L: 16.1004

Surface and Volume Properties
Accessible surface: 484.252	Positive charged surface: 302.601	Negative charged surface: 181.651	Volume: 244.75
Hydrophobic surface: 342.972	Hydrophilic surface: 141.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01536562
ENAMINE-ZINC04235601