MMsINC Database Search


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MMsINC code: MMs00016643

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

n1c2c(cccc2)c(c2c1cccc2)C

InChI:

InChI=1/C14H11N/c1-10-11-6-2-4-8-13(11)15-14-9-5-3-7-12(10)14/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.041 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -4.29402	SlogP: 3.69642	Reactive groups: 0

Topological Properties
Globularity: 0.00848771	Sterimol/B1: 1.969	Sterimol/B2: 2.10657	Sterimol/B3: 2.51195
Sterimol/B4: 6.9622	Sterimol/L: 12.0517

Surface and Volume Properties
Accessible surface: 391.287	Positive charged surface: 208.734	Negative charged surface: 171.932	Volume: 199.125
Hydrophobic surface: 365.576	Hydrophilic surface: 25.711

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.