MMsINC Database Search


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MMsINC code: MMs00079124

Type: Neutral
Formula: C₁₃H₉IN₂O

SMILES:

Ic1ccc(cc1)-c1oc2c(n1)cc(N)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4609 kcal/mol

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

Topological Properties
Globularity: 1.63382e-07	Sterimol/B1: 2.35703	Sterimol/B2: 2.35897	Sterimol/B3: 3.08465
Sterimol/B4: 4.93891	Sterimol/L: 16.5487

Surface and Volume Properties
Accessible surface: 471.473	Positive charged surface: 222.494	Negative charged surface: 248.978	Volume: 236.25
Hydrophobic surface: 372.605	Hydrophilic surface: 98.868

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.