MMsINC Database Search


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MMsINC code: MMs02335431

Type: Neutral
Formula: C₁₀H₁₁N₂+

SMILES:

[n+]1(c2c(cccc2N)ccc1)C

InChI:

InChI=1/C10H11N2/c1-12-7-3-5-8-4-2-6-9(11)10(8)12/h2-7H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.534 kcal/mol

Physical Properties
Molecular Weight: 159.212 g/mol	logS: -1.56392	SlogP: 1.6057	Reactive groups: 0

Topological Properties
Globularity: 0.0266318	Sterimol/B1: 2.127	Sterimol/B2: 2.50083	Sterimol/B3: 3.15348
Sterimol/B4: 6.15336	Sterimol/L: 9.93395

Surface and Volume Properties
Accessible surface: 344.638	Positive charged surface: 244.446	Negative charged surface: 94.4975	Volume: 162.375
Hydrophobic surface: 259.862	Hydrophilic surface: 84.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.