MMsINC Database Search


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MMsINC code: MMs02858712

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

n1ccc2c(cccc2)c1Cc1ccccc1

InChI:

InChI=1/C16H13N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3092 kcal/mol

Physical Properties
Molecular Weight: 219.287 g/mol	logS: -3.96047	SlogP: 3.82557	Reactive groups: 0

Topological Properties
Globularity: 0.132643	Sterimol/B1: 2.16736	Sterimol/B2: 4.00396	Sterimol/B3: 4.81549
Sterimol/B4: 5.92702	Sterimol/L: 12.0212

Surface and Volume Properties
Accessible surface: 437.742	Positive charged surface: 257.913	Negative charged surface: 170.43	Volume: 231.375
Hydrophobic surface: 431.045	Hydrophilic surface: 6.697

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.