MMsINC Database Search


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MMsINC code: MMs00598044

Type: Neutral
Formula: C₉H₁₁N₂+

SMILES:

[N+]=1(C=Cn2c(ccc2)C=1C)C

InChI:

InChI=1/C9H11N2/c1-8-9-4-3-5-11(9)7-6-10(8)2/h3-7H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4031 kcal/mol

Physical Properties
Molecular Weight: 147.201 g/mol	logS: -0.33985	SlogP: 1.3812	Reactive groups: 0

Topological Properties
Globularity: 0.0298975	Sterimol/B1: 2.24786	Sterimol/B2: 2.40648	Sterimol/B3: 2.49907
Sterimol/B4: 6.3317	Sterimol/L: 10.2887

Surface and Volume Properties
Accessible surface: 334.708	Positive charged surface: 227.032	Negative charged surface: 107.676	Volume: 157.625
Hydrophobic surface: 300.496	Hydrophilic surface: 34.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.