MMsINC Database Search


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MMsINC code: MMs02345503

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

Nc1c2c(ccc1-c1ccccc1)cccc2

InChI:

InChI=1/C16H13N/c17-16-14-9-5-4-8-13(14)10-11-15(16)12-6-2-1-3-7-12/h1-11H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0047 kcal/mol

Physical Properties
Molecular Weight: 219.287 g/mol	logS: -5.41002	SlogP: 4.089	Reactive groups: 0

Topological Properties
Globularity: 0.0390242	Sterimol/B1: 2.83296	Sterimol/B2: 2.90007	Sterimol/B3: 3.74784
Sterimol/B4: 4.62987	Sterimol/L: 14.2921

Surface and Volume Properties
Accessible surface: 438.401	Positive charged surface: 231.345	Negative charged surface: 192.114	Volume: 227.625
Hydrophobic surface: 402.956	Hydrophilic surface: 35.445

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.