MMsINC Database Search


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MMsINC code: MMs00815311

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

N#C\C=C(/CCc1ccccc1)\C

InChI:

InChI=1/C12H13N/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5029 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -3.14232	SlogP: 3.08905	Reactive groups: 0

Topological Properties
Globularity: 0.0422981	Sterimol/B1: 2.29643	Sterimol/B2: 2.63425	Sterimol/B3: 2.8361
Sterimol/B4: 4.96377	Sterimol/L: 14.1274

Surface and Volume Properties
Accessible surface: 404.402	Positive charged surface: 227.077	Negative charged surface: 177.325	Volume: 192.75
Hydrophobic surface: 326.571	Hydrophilic surface: 77.831

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.