MMsINC Database Search


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MMsINC code: MMs00769746

Type: Neutral
Formula: C₁₇H₁₃IN₂O₂

SMILES:

Ic1cc(ccc1)\C=C/1\C(=O)N(NC\1=O)c1ccc(cc1)C

InChI:

InChI=1/C17H13IN2O2/c1-11-5-7-14(8-6-11)20-17(22)15(16(21)19-20)10-12-3-2-4-13(18)9-12/h2-10H,1H3,(H,19,21)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6795 kcal/mol

Physical Properties
Molecular Weight: 404.207 g/mol	logS: -5.66306	SlogP: 3.06102	Reactive groups: 0

Topological Properties
Globularity: 0.0290105	Sterimol/B1: 3.01152	Sterimol/B2: 3.29267	Sterimol/B3: 3.88827
Sterimol/B4: 7.48824	Sterimol/L: 17.1643

Surface and Volume Properties
Accessible surface: 555.32	Positive charged surface: 250.735	Negative charged surface: 304.585	Volume: 298.375
Hydrophobic surface: 465.56	Hydrophilic surface: 89.76

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.