MMsINC Database Search


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MMsINC code: MMs00492616

Type: Neutral
Formula: C₁₄H₉IN₂O

SMILES:

Ic1ccccc1\N=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C14H9IN2O/c15-10-6-2-4-8-12(10)16-13-9-5-1-3-7-11(9)17-14(13)18/h1-8H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2006 kcal/mol

Physical Properties
Molecular Weight: 348.143 g/mol	logS: -4.95087	SlogP: 3.3641	Reactive groups: 0

Topological Properties
Globularity: 0.0531429	Sterimol/B1: 2.53774	Sterimol/B2: 4.08041	Sterimol/B3: 4.44729
Sterimol/B4: 5.26918	Sterimol/L: 14.2005

Surface and Volume Properties
Accessible surface: 464.596	Positive charged surface: 216.334	Negative charged surface: 248.262	Volume: 246.625
Hydrophobic surface: 397.294	Hydrophilic surface: 67.302

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.