MMsINC Database Search


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MMsINC code: MMs02823697

Type: Neutral
Formula: C₁₅H₁₃N

SMILES:

[nH]1c2c(cc1)c(cc(c2)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9025 kcal/mol

Physical Properties
Molecular Weight: 207.276 g/mol	logS: -4.57508	SlogP: 4.14332	Reactive groups: 0

Topological Properties
Globularity: 0.00572251	Sterimol/B1: 2.10657	Sterimol/B2: 2.23035	Sterimol/B3: 2.51195
Sterimol/B4: 7.00019	Sterimol/L: 13.5317

Surface and Volume Properties
Accessible surface: 429.346	Positive charged surface: 214.767	Negative charged surface: 198.108	Volume: 219.25
Hydrophobic surface: 375.996	Hydrophilic surface: 53.35

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.