MMsINC Database Search


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MMsINC code: MMs00383759

Type: Neutral
Formula: C₁₀H₁₁N₂+

SMILES:

[NH3+]Cc1cc2c(nc1)cccc2

InChI:

InChI=1/C10H10N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H,6,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6148 kcal/mol

Physical Properties
Molecular Weight: 159.212 g/mol	logS: -1.61395	SlogP: 1.2431	Reactive groups: 0

Topological Properties
Globularity: 0.045754	Sterimol/B1: 2.6452	Sterimol/B2: 2.78584	Sterimol/B3: 2.89334
Sterimol/B4: 4.95692	Sterimol/L: 11.9256

Surface and Volume Properties
Accessible surface: 363.297	Positive charged surface: 258.276	Negative charged surface: 100.124	Volume: 166.5
Hydrophobic surface: 259.802	Hydrophilic surface: 103.495

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

MMs00383760
ASINEX-ZINC04854975