MMsINC Database Search


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MMsINC code: MMs00008808

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

Nc1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2605 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -4.86152	SlogP: 3.5752	Reactive groups: 0

Topological Properties
Globularity: 2.60103e-07	Sterimol/B1: 2.09771	Sterimol/B2: 2.10001	Sterimol/B3: 4.69526
Sterimol/B4: 5.03114	Sterimol/L: 12.015

Surface and Volume Properties
Accessible surface: 389.761	Positive charged surface: 198.279	Negative charged surface: 169.34	Volume: 199.875
Hydrophobic surface: 337.462	Hydrophilic surface: 52.299

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.