MMsINC Database Search


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MMsINC code: MMs00589873

Type: Neutral
Formula: C₁₃H₉IN₂O

SMILES:

Ic1cc(ccc1)-c1oc2c(n1)cc(N)cc2

InChI:

InChI=1/C13H9IN2O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.484 kcal/mol

Physical Properties
Molecular Weight: 336.132 g/mol	logS: -5.41295	SlogP: 3.6816	Reactive groups: 0

Topological Properties
Globularity: 1.37146e-07	Sterimol/B1: 2.35771	Sterimol/B2: 2.35829	Sterimol/B3: 3.06003
Sterimol/B4: 6.61113	Sterimol/L: 14.6831

Surface and Volume Properties
Accessible surface: 467.625	Positive charged surface: 222.554	Negative charged surface: 245.071	Volume: 234.125
Hydrophobic surface: 369.637	Hydrophilic surface: 97.988

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.