MMsINC Database Search


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MMsINC code: MMs00259326

Type: Neutral
Formula: C₁₈H₁₃N₃

SMILES:

n1(c2c(cc(cc2)C=C(C#N)C#N)c2c1cccc2)CC

InChI:

InChI=1/C18H13N3/c1-2-21-17-6-4-3-5-15(17)16-10-13(7-8-18(16)21)9-14(11-19)12-20/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7398 kcal/mol

Physical Properties
Molecular Weight: 271.323 g/mol	logS: -4.98639	SlogP: 4.51137	Reactive groups: 0

Topological Properties
Globularity: 0.0530363	Sterimol/B1: 2.29169	Sterimol/B2: 2.83361	Sterimol/B3: 3.57495
Sterimol/B4: 8.2103	Sterimol/L: 14.6807

Surface and Volume Properties
Accessible surface: 510.281	Positive charged surface: 263.174	Negative charged surface: 235.962	Volume: 275.375
Hydrophobic surface: 350.948	Hydrophilic surface: 159.333

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.