MMsINC Database Search


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MMsINC code: MMs00796907

Type: Neutral
Formula: C₁₅H₁₄IN₃O₂

SMILES:

Ic1ccccc1C(=O)NCCNC(=O)c1cccnc1

InChI:

InChI=1/C15H14IN3O2/c16-13-6-2-1-5-12(13)15(21)19-9-8-18-14(20)11-4-3-7-17-10-11/h1-7,10H,8-9H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1789 kcal/mol

Physical Properties
Molecular Weight: 395.2 g/mol	logS: -3.20486	SlogP: 1.846	Reactive groups: 0

Topological Properties
Globularity: 0.00404095	Sterimol/B1: 2.37248	Sterimol/B2: 2.37812	Sterimol/B3: 2.55377
Sterimol/B4: 7.18292	Sterimol/L: 18.6113

Surface and Volume Properties
Accessible surface: 560.598	Positive charged surface: 312.667	Negative charged surface: 247.931	Volume: 294.875
Hydrophobic surface: 475.626	Hydrophilic surface: 84.972

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.