MMsINC Database Search


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MMsINC code: MMs03524370

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

N(=C(/NC#N)\c1ccccc1)/c1cc(ccc1)C

InChI:

InChI=1/C15H13N3/c1-12-6-5-9-14(10-12)18-15(17-11-16)13-7-3-2-4-8-13/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6495 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -4.35689	SlogP: 3.144	Reactive groups: 0

Topological Properties
Globularity: 0.0749308	Sterimol/B1: 2.49704	Sterimol/B2: 2.55585	Sterimol/B3: 4.17943
Sterimol/B4: 6.64751	Sterimol/L: 14.655

Surface and Volume Properties
Accessible surface: 468.467	Positive charged surface: 260.005	Negative charged surface: 208.462	Volume: 240.875
Hydrophobic surface: 382.113	Hydrophilic surface: 86.354

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.