MMsINC Database Search


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MMsINC code: MMs02303972

Type: Neutral
Formula: C₉H₁₂N+

SMILES:

[NH2+]1C(C1C)c1ccccc1

InChI:

InChI=1/C9H11N/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9-10H,1H3/p+1/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6778 kcal/mol

Physical Properties
Molecular Weight: 134.202 g/mol	logS: -1.57704	SlogP: 0.7887	Reactive groups: 1

Topological Properties
Globularity: 0.140559	Sterimol/B1: 2.18846	Sterimol/B2: 2.60504	Sterimol/B3: 4.25331
Sterimol/B4: 4.93227	Sterimol/L: 10.1758

Surface and Volume Properties
Accessible surface: 338.531	Positive charged surface: 239.649	Negative charged surface: 98.8819	Volume: 153.625
Hydrophobic surface: 285.464	Hydrophilic surface: 53.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02303973
NCID-ZINC01667851