MMsINC Database Search


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MMsINC code: MMs00793990

Type: Neutral
Formula: C₁₄H₁₇IN₂O₂

SMILES:

Ic1ccc(cc1)/C(=N\OC(=O)C1CCCCC1)/N

InChI:

InChI=1/C14H17IN2O2/c15-12-8-6-10(7-9-12)13(16)17-19-14(18)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8141 kcal/mol

Physical Properties
Molecular Weight: 372.206 g/mol	logS: -5.00637	SlogP: 3.035	Reactive groups: 0

Topological Properties
Globularity: 0.0274869	Sterimol/B1: 2.87855	Sterimol/B2: 2.91527	Sterimol/B3: 3.21014
Sterimol/B4: 5.24592	Sterimol/L: 18.0912

Surface and Volume Properties
Accessible surface: 535.538	Positive charged surface: 297.559	Negative charged surface: 237.979	Volume: 278.5
Hydrophobic surface: 442.136	Hydrophilic surface: 93.402

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