MMsINC Database Search


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MMsINC code: MMs00601693

Type: Neutral
Formula: C₁₄H₁₂INO

SMILES:

Ic1cc(\N=C\c2ccc(O)cc2)ccc1C

InChI:

InChI=1/C14H12INO/c1-10-2-5-12(8-14(10)15)16-9-11-3-6-13(17)7-4-11/h2-9,17H,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3018 kcal/mol

Physical Properties
Molecular Weight: 337.16 g/mol	logS: -4.09966	SlogP: 4.05582	Reactive groups: 0

Topological Properties
Globularity: 0.0231442	Sterimol/B1: 2.65071	Sterimol/B2: 3.52743	Sterimol/B3: 3.96782
Sterimol/B4: 4.99431	Sterimol/L: 15.6905

Surface and Volume Properties
Accessible surface: 500.399	Positive charged surface: 243.929	Negative charged surface: 256.47	Volume: 250
Hydrophobic surface: 431.335	Hydrophilic surface: 69.064

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.