MMsINC Database Search


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MMsINC code: MMs03417355

Type: Neutral
Formula: C₁₁H₁₃IN₂O₄

SMILES:

IC1=CN(C2CC(O)C(CO)C2=C)C(=O)NC1=O

InChI:

InChI=1/C11H13IN2O4/c1-5-6(4-15)9(16)2-8(5)14-3-7(12)10(17)13-11(14)18/h3,6,8-9,15-16H,1-2,4H2,(H,13,17,18)/t6-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7131 kcal/mol

Physical Properties
Molecular Weight: 364.139 g/mol	logS: -2.38871	SlogP: 0.2214	Reactive groups: 0

Topological Properties
Globularity: 0.407408	Sterimol/B1: 2.1484	Sterimol/B2: 3.80927	Sterimol/B3: 5.96977
Sterimol/B4: 6.70129	Sterimol/L: 10.6191

Surface and Volume Properties
Accessible surface: 455.293	Positive charged surface: 236.241	Negative charged surface: 219.052	Volume: 241
Hydrophobic surface: 221.23	Hydrophilic surface: 234.063

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.