MMsINC Database Search


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MMsINC code: MMs00120929

Type: Neutral
Formula: C₁₂H₁₁IN₂O₂

SMILES:

Ic1ccc(N2NC(=O)C(=C(C)C)C2=O)cc1

InChI:

InChI=1/C12H11IN2O2/c1-7(2)10-11(16)14-15(12(10)17)9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8274 kcal/mol

Physical Properties
Molecular Weight: 342.136 g/mol	logS: -4.07245	SlogP: 2.0054	Reactive groups: 0

Topological Properties
Globularity: 0.010497	Sterimol/B1: 2.35686	Sterimol/B2: 2.51362	Sterimol/B3: 3.73971
Sterimol/B4: 4.59135	Sterimol/L: 15.5043

Surface and Volume Properties
Accessible surface: 465.437	Positive charged surface: 209.636	Negative charged surface: 255.801	Volume: 238.75
Hydrophobic surface: 371.997	Hydrophilic surface: 93.44

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.