MMsINC Database Search


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MMsINC code: MMs01843780

Type: Neutral
Formula: C₁₉H₁₁IN₄O₃

SMILES:

Ic1cc2c(-n3c(NC2=O)c(c2nc4c(nc23)cccc4)C(OC)=O)cc1

InChI:

InChI=1/C19H11IN4O3/c1-27-19(26)14-15-17(22-12-5-3-2-4-11(12)21-15)24-13-7-6-9(20)8-10(13)18(25)23-16(14)24/h2-8H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.278 kcal/mol

Physical Properties
Molecular Weight: 470.226 g/mol	logS: -6.37927	SlogP: 3.5306	Reactive groups: 0

Topological Properties
Globularity: 0.0158195	Sterimol/B1: 1.97083	Sterimol/B2: 2.4548	Sterimol/B3: 3.76637
Sterimol/B4: 11.2726	Sterimol/L: 16.1532

Surface and Volume Properties
Accessible surface: 602.94	Positive charged surface: 283.648	Negative charged surface: 319.292	Volume: 336.125
Hydrophobic surface: 460.892	Hydrophilic surface: 142.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.