MMsINC Database Search


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MMsINC code: MMs02819204

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

[nH]1c2c(cccc2)c(CC#N)c1-c1ncccc1

InChI:

InChI=1/C15H11N3/c16-9-8-12-11-5-1-2-6-13(11)18-15(12)14-7-3-4-10-17-14/h1-7,10,18H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6527 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -3.19302	SlogP: 3.29595	Reactive groups: 0

Topological Properties
Globularity: 0.0419882	Sterimol/B1: 2.68335	Sterimol/B2: 4.32918	Sterimol/B3: 4.62639
Sterimol/B4: 4.73411	Sterimol/L: 13.7576

Surface and Volume Properties
Accessible surface: 456.804	Positive charged surface: 252.472	Negative charged surface: 199.338	Volume: 233.25
Hydrophobic surface: 346.404	Hydrophilic surface: 110.4

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.