MMsINC Database Search


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MMsINC code: MMs02703202

Type: Neutral
Formula: C₁₇H₁₂N₂

SMILES:

N#Cc1ccc(cc1)\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C17H12N2/c1-13-2-8-16(9-3-13)17(12-19)10-14-4-6-15(11-18)7-5-14/h2-10H,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7249 kcal/mol

Physical Properties
Molecular Weight: 244.297 g/mol	logS: -4.84397	SlogP: 3.93089	Reactive groups: 0

Topological Properties
Globularity: 0.0598548	Sterimol/B1: 3.42334	Sterimol/B2: 3.57422	Sterimol/B3: 3.80474
Sterimol/B4: 4.97561	Sterimol/L: 17.1786

Surface and Volume Properties
Accessible surface: 498.327	Positive charged surface: 259.71	Negative charged surface: 238.616	Volume: 254.5
Hydrophobic surface: 365.299	Hydrophilic surface: 133.028

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.