MMsINC Database Search


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MMsINC code: MMs02300477

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

N#C\C(=C\C)\c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H13N/c1-2-13(12-17)15-8-10-16(11-9-15)14-6-4-3-5-7-14/h2-11H,1H3/b13-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1471 kcal/mol

Physical Properties
Molecular Weight: 219.287 g/mol	logS: -4.99841	SlogP: 4.28048	Reactive groups: 0

Topological Properties
Globularity: 0.0667195	Sterimol/B1: 2.19673	Sterimol/B2: 2.41438	Sterimol/B3: 5.34011
Sterimol/B4: 5.35272	Sterimol/L: 14.3669

Surface and Volume Properties
Accessible surface: 461.606	Positive charged surface: 226.379	Negative charged surface: 223.922	Volume: 236.625
Hydrophobic surface: 373.079	Hydrophilic surface: 88.527

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.