MMsINC Database Search


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MMsINC code: MMs03524359

Type: Neutral
Formula: C₁₃H₁₁N

SMILES:

N#CCc1c2c(ccc1C)cccc2

InChI:

InChI=1/C13H11N/c1-10-6-7-11-4-2-3-5-13(11)12(10)8-9-14/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0229 kcal/mol

Physical Properties
Molecular Weight: 181.238 g/mol	logS: -4.14908	SlogP: 3.21427	Reactive groups: 0

Topological Properties
Globularity: 0.0630881	Sterimol/B1: 2.27876	Sterimol/B2: 3.92888	Sterimol/B3: 4.09725
Sterimol/B4: 5.27085	Sterimol/L: 10.9451

Surface and Volume Properties
Accessible surface: 381.425	Positive charged surface: 200.296	Negative charged surface: 171.475	Volume: 192.875
Hydrophobic surface: 311.344	Hydrophilic surface: 70.081

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.