MMsINC Database Search


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MMsINC code: MMs02272039

Type: Neutral
Formula: C₁₃H₁₂IN₃O₂

SMILES:

ICCN1C=CC(=NC1=O)NC(=O)c1ccccc1

InChI:

InChI=1/C13H12IN3O2/c14-7-9-17-8-6-11(16-13(17)19)15-12(18)10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.051 kcal/mol

Physical Properties
Molecular Weight: 369.162 g/mol	logS: -4.36531	SlogP: 2.1992	Reactive groups: 1

Topological Properties
Globularity: 0.0177212	Sterimol/B1: 2.73278	Sterimol/B2: 2.93101	Sterimol/B3: 3.94066
Sterimol/B4: 3.94631	Sterimol/L: 18.1379

Surface and Volume Properties
Accessible surface: 517.641	Positive charged surface: 237.211	Negative charged surface: 280.43	Volume: 264.125
Hydrophobic surface: 421.734	Hydrophilic surface: 95.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.