MMsINC Database Search


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MMsINC code: MMs00008803

Type: Neutral
Formula: C₁₆H₁₁N

SMILES:

Nc1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.51 kcal/mol

Physical Properties
Molecular Weight: 217.271 g/mol	logS: -6.1909	SlogP: 4.1662	Reactive groups: 0

Topological Properties
Globularity: 2.16503e-07	Sterimol/B1: 2.09815	Sterimol/B2: 2.09838	Sterimol/B3: 4.12258
Sterimol/B4: 6.07815	Sterimol/L: 12.1869

Surface and Volume Properties
Accessible surface: 408.944	Positive charged surface: 204.479	Negative charged surface: 171.252	Volume: 220.75
Hydrophobic surface: 356.374	Hydrophilic surface: 52.57

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.