MMsINC Database Search


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MMsINC code: MMs02658032

Type: Neutral
Formula: C₁₃H₁₁N₂+

SMILES:

[n+]12c3cc(N)ccc3ccc1cccc2

InChI:

InChI=1/C13H10N2/c14-11-6-4-10-5-7-12-3-1-2-8-15(12)13(10)9-11/h1-9,14H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5572 kcal/mol

Physical Properties
Molecular Weight: 195.245 g/mol	logS: -2.99762	SlogP: 2.1607	Reactive groups: 0

Topological Properties
Globularity: 9.9991e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09896	Sterimol/B3: 3.51614
Sterimol/B4: 5.84786	Sterimol/L: 12.0373

Surface and Volume Properties
Accessible surface: 392.904	Positive charged surface: 234.629	Negative charged surface: 152.74	Volume: 196.375
Hydrophobic surface: 301.095	Hydrophilic surface: 91.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.