MMsINC Database Search


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MMsINC code: MMs02792358

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

N#Cc1cc(ccc1)-c1ccc(cc1)C

InChI:

InChI=1/C14H11N/c1-11-5-7-13(8-6-11)14-4-2-3-12(9-14)10-15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2086 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -4.63611	SlogP: 3.5337	Reactive groups: 0

Topological Properties
Globularity: 0.0060532	Sterimol/B1: 2.10391	Sterimol/B2: 2.51224	Sterimol/B3: 4.33633
Sterimol/B4: 4.56583	Sterimol/L: 13.3207

Surface and Volume Properties
Accessible surface: 424.535	Positive charged surface: 203.853	Negative charged surface: 210.061	Volume: 207.375
Hydrophobic surface: 345.079	Hydrophilic surface: 79.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.