MMsINC Database Search


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MMsINC code: MMs02854698

Type: Neutral
Formula: C₁₅H₁₂INO

SMILES:

Ic1cc-2c(cc1NC(=O)C)Cc1c-2cccc1

InChI:

InChI=1/C15H12INO/c1-9(18)17-15-7-11-6-10-4-2-3-5-12(10)13(11)8-14(15)16/h2-5,7-8H,6H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3856 kcal/mol

Physical Properties
Molecular Weight: 349.171 g/mol	logS: -5.48311	SlogP: 3.82077	Reactive groups: 0

Topological Properties
Globularity: 0.0140473	Sterimol/B1: 2.25852	Sterimol/B2: 2.84584	Sterimol/B3: 3.40194
Sterimol/B4: 6.43884	Sterimol/L: 14.8893

Surface and Volume Properties
Accessible surface: 485.402	Positive charged surface: 230.792	Negative charged surface: 243.312	Volume: 255.375
Hydrophobic surface: 445.512	Hydrophilic surface: 39.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.