MMsINC Database Search


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MMsINC code: MMs00153504

Type: Neutral
Formula: C₁₅H₁₁IN₂O

SMILES:

Ic1cc2c(N=C(N(C2=O)c2ccccc2)C)cc1

InChI:

InChI=1/C15H11IN2O/c1-10-17-14-8-7-11(16)9-13(14)15(19)18(10)12-5-3-2-4-6-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3964 kcal/mol

Physical Properties
Molecular Weight: 362.17 g/mol	logS: -4.9082	SlogP: 4.0015	Reactive groups: 0

Topological Properties
Globularity: 0.0839209	Sterimol/B1: 2.46283	Sterimol/B2: 3.62139	Sterimol/B3: 3.62439
Sterimol/B4: 7.37437	Sterimol/L: 15.1506

Surface and Volume Properties
Accessible surface: 494.134	Positive charged surface: 224.367	Negative charged surface: 269.768	Volume: 263.25
Hydrophobic surface: 449.243	Hydrophilic surface: 44.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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.