MMsINC Database Search


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MMsINC code: MMs02180521

Type: Neutral
Formula: C₁₄H₉N

SMILES:

n-12c3C=Cc4c-1c(C=Cc2cc3)ccc4

InChI:

InChI=1/C14H9N/c1-2-10-4-6-12-8-9-13-7-5-11(3-1)14(10)15(12)13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.606 kcal/mol

Physical Properties
Molecular Weight: 191.233 g/mol	logS: -3.05537	SlogP: 3.4449	Reactive groups: 0

Topological Properties
Globularity: 0.0152077	Sterimol/B1: 2.16457	Sterimol/B2: 2.7499	Sterimol/B3: 4.90491
Sterimol/B4: 4.9127	Sterimol/L: 10.9253

Surface and Volume Properties
Accessible surface: 375.856	Positive charged surface: 191.824	Negative charged surface: 184.032	Volume: 193.25
Hydrophobic surface: 372.586	Hydrophilic surface: 3.27

Pharmacophoric Properties
Hydrogen bond donors: 0	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.