MMsINC Database Search


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MMsINC code: MMs02709995

Type: Neutral
Formula: C₁₉H₁₃N₃

SMILES:

[nH]1c2c(cccc2)c(\C=C(\C#N)/c2ccc(cc2)C#N)c1C

InChI:

InChI=1/C19H13N3/c1-13-18(17-4-2-3-5-19(17)22-13)10-16(12-21)15-8-6-14(11-20)7-9-15/h2-10,22H,1H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8078 kcal/mol

Physical Properties
Molecular Weight: 283.334 g/mol	logS: -4.97334	SlogP: 4.41219	Reactive groups: 0

Topological Properties
Globularity: 0.43861	Sterimol/B1: 3.66954	Sterimol/B2: 5.14411	Sterimol/B3: 5.54558
Sterimol/B4: 7.11575	Sterimol/L: 12.5709

Surface and Volume Properties
Accessible surface: 513.549	Positive charged surface: 279.615	Negative charged surface: 231.626	Volume: 286.125
Hydrophobic surface: 334.324	Hydrophilic surface: 179.225

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.