MMsINC Database Search


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MMsINC code: MMs00021999

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

N#CCc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H11N/c15-11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3052 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -4.22366	SlogP: 3.41965	Reactive groups: 0

Topological Properties
Globularity: 0.0279881	Sterimol/B1: 2.4896	Sterimol/B2: 3.62693	Sterimol/B3: 3.62751
Sterimol/B4: 3.88123	Sterimol/L: 14.0266

Surface and Volume Properties
Accessible surface: 422.034	Positive charged surface: 207.225	Negative charged surface: 203.738	Volume: 207
Hydrophobic surface: 344.586	Hydrophilic surface: 77.448

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.