MMsINC Database Search


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MMsINC code: MMs02439185

Type: Neutral
Formula: C₁₄H₉N₂+

SMILES:

[N+](#N)c1cc2c3c(ccc2cc1)cccc3

InChI:

InChI=1/C14H9N2/c15-16-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2602 kcal/mol

Physical Properties
Molecular Weight: 205.24 g/mol	logS: -5.18126	SlogP: 4.47758	Reactive groups: 0

Topological Properties
Globularity: 1.28162e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09948	Sterimol/B3: 3.97831
Sterimol/B4: 5.48715	Sterimol/L: 12.5156

Surface and Volume Properties
Accessible surface: 406.002	Positive charged surface: 165.615	Negative charged surface: 218.245	Volume: 204
Hydrophobic surface: 340.469	Hydrophilic surface: 65.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.