MMsINC Database Search


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MMsINC code: MMs02204884

Type: Neutral
Formula: C₁₇H₁₀IN₃O

SMILES:

Ic1ccc(cc1)\C=C(/C#N)\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C17H10IN3O/c18-13-7-5-11(6-8-13)9-12(10-19)16-20-15-4-2-1-3-14(15)17(22)21-16/h1-9H,(H,20,21,22)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0775 kcal/mol

Physical Properties
Molecular Weight: 399.191 g/mol	logS: -5.84365	SlogP: 3.67178	Reactive groups: 0

Topological Properties
Globularity: 0.225216	Sterimol/B1: 3.77049	Sterimol/B2: 4.3396	Sterimol/B3: 5.8243
Sterimol/B4: 7.76314	Sterimol/L: 11.9267

Surface and Volume Properties
Accessible surface: 537.142	Positive charged surface: 219.59	Negative charged surface: 317.552	Volume: 292.375
Hydrophobic surface: 394.956	Hydrophilic surface: 142.186

Pharmacophoric Properties
Hydrogen bond donors: 1	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.