MMsINC Database Search


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MMsINC code: MMs02176077

Type: Neutral
Formula: C₁₅H₁₃N

SMILES:

[nH]1c2c(cccc2)c(-c2ccccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8729 kcal/mol

Physical Properties
Molecular Weight: 207.276 g/mol	logS: -4.41455	SlogP: 4.14332	Reactive groups: 0

Topological Properties
Globularity: 0.0932826	Sterimol/B1: 2.38794	Sterimol/B2: 2.95751	Sterimol/B3: 3.7113
Sterimol/B4: 7.51957	Sterimol/L: 12.8321

Surface and Volume Properties
Accessible surface: 430.294	Positive charged surface: 243.589	Negative charged surface: 181.738	Volume: 220.375
Hydrophobic surface: 402.75	Hydrophilic surface: 27.544

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.