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MMsINC code: MMs00049438

Type: Neutral
Formula: C₈H₁₁IN₃+

SMILES:

Ic1cc(ccc1)CNC(=[NH2+])N

InChI:

InChI=1/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-51.8959 kcal/mol

Physical Properties
Molecular Weight: 276.101 g/mol	logS: -2.64611	SlogP: -0.279	Reactive groups: 0

Topological Properties
Globularity: 0.123954	Sterimol/B1: 2.63792	Sterimol/B2: 2.94736	Sterimol/B3: 3.71485
Sterimol/B4: 6.49645	Sterimol/L: 11.877

Surface and Volume Properties
Accessible surface: 410.233	Positive charged surface: 230.204	Negative charged surface: 180.029	Volume: 190.75
Hydrophobic surface: 259.27	Hydrophilic surface: 150.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00049439
APOLLO-ZINC01538318