MMsINC Database Search


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MMsINC code: MMs01771415

Type: Neutral
Formula: C₁₅H₁₃N

SMILES:

[nH]1c2c(cccc2)c(C)c1-c1ccccc1

InChI:

InChI=1/C15H13N/c1-11-13-9-5-6-10-14(13)16-15(11)12-7-3-2-4-8-12/h2-10,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0236 kcal/mol

Physical Properties
Molecular Weight: 207.276 g/mol	logS: -4.23043	SlogP: 4.14332	Reactive groups: 0

Topological Properties
Globularity: 0.0398572	Sterimol/B1: 2.21129	Sterimol/B2: 2.56063	Sterimol/B3: 3.29138
Sterimol/B4: 6.42983	Sterimol/L: 13.7933

Surface and Volume Properties
Accessible surface: 428.791	Positive charged surface: 234.98	Negative charged surface: 188.409	Volume: 219.375
Hydrophobic surface: 406.717	Hydrophilic surface: 22.074

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