MMsINC Database Search


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MMsINC code: MMs02656691

Type: Neutral
Formula: C₁₀H₁₁N₂+

SMILES:

[n+]1(c2c(ccc1N)cccc2)C

InChI:

InChI=1/C10H10N2/c1-12-9-5-3-2-4-8(9)6-7-10(12)11/h2-7,11H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4557 kcal/mol

Physical Properties
Molecular Weight: 159.212 g/mol	logS: -1.87518	SlogP: 1.6057	Reactive groups: 0

Topological Properties
Globularity: 0.0133794	Sterimol/B1: 2.10243	Sterimol/B2: 2.15382	Sterimol/B3: 2.51323
Sterimol/B4: 6.44166	Sterimol/L: 10.7694

Surface and Volume Properties
Accessible surface: 344.129	Positive charged surface: 227.213	Negative charged surface: 111.606	Volume: 164.375
Hydrophobic surface: 256.238	Hydrophilic surface: 87.891

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.