MMsINC Database Search


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MMsINC code: MMs00066303

Type: Neutral
Formula: C₉H₈IN₅

SMILES:

Ic1ccc(cc1)-c1nc(nc(n1)N)N

InChI:

InChI=1/C9H8IN5/c10-6-3-1-5(2-4-6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-45.1539 kcal/mol

Physical Properties
Molecular Weight: 313.102 g/mol	logS: -4.77262	SlogP: 1.3076	Reactive groups: 0

Topological Properties
Globularity: 2.23232e-07	Sterimol/B1: 2.35703	Sterimol/B2: 2.35897	Sterimol/B3: 3.28715
Sterimol/B4: 5.69941	Sterimol/L: 13.6666

Surface and Volume Properties
Accessible surface: 428.574	Positive charged surface: 217.639	Negative charged surface: 205.399	Volume: 208.75
Hydrophobic surface: 235.324	Hydrophilic surface: 193.25

Pharmacophoric Properties
Hydrogen bond donors: 2	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.