MMsINC Database Search


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MMsINC code: MMs02827770

Type: Neutral
Formula: C₁₃H₁₁IN₂O

SMILES:

Ic1cc(ccc1)C(=O)NNc1ccccc1

InChI:

InChI=1/C13H11IN2O/c14-11-6-4-5-10(9-11)13(17)16-15-12-7-2-1-3-8-12/h1-9,15H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3107 kcal/mol

Physical Properties
Molecular Weight: 338.148 g/mol	logS: -4.04368	SlogP: 3.0481	Reactive groups: 0

Topological Properties
Globularity: 3.54452e-07	Sterimol/B1: 2.35739	Sterimol/B2: 2.35861	Sterimol/B3: 5.02776
Sterimol/B4: 5.14829	Sterimol/L: 14.5625

Surface and Volume Properties
Accessible surface: 488.638	Positive charged surface: 196.814	Negative charged surface: 291.824	Volume: 243.75
Hydrophobic surface: 427.019	Hydrophilic surface: 61.619

Pharmacophoric Properties
Hydrogen bond donors: 2	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.