MMsINC Database Search


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MMsINC code: MMs03077371

Type: Ionized
Formula: C₉H₁₂IN₂O+

SMILES:

Ic1cc(OCC2[NH2+]CC2)cnc1

InChI:

InChI=1/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3429 kcal/mol

Physical Properties
Molecular Weight: 291.112 g/mol	logS: -1.2618	SlogP: 0.4007	Reactive groups: 0

Topological Properties
Globularity: 0.0456941	Sterimol/B1: 2.8686	Sterimol/B2: 3.02566	Sterimol/B3: 3.58953
Sterimol/B4: 4.66148	Sterimol/L: 13.5675

Surface and Volume Properties
Accessible surface: 427.712	Positive charged surface: 181.98	Negative charged surface: 134.75	Volume: 202.875
Hydrophobic surface: 350.498	Hydrophilic surface: 77.214

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

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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Parent related molecule:

MMs03077370
PUBCHEM-ZINC03829025