MMsINC Database Search


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MMsINC code: MMs03089063

Type: Neutral
Formula: C₅H₃IN₄

SMILES:

Ic1nc2[nH]cnc2cn1

InChI:

InChI=1/C5H3IN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6941 kcal/mol

Physical Properties
Molecular Weight: 246.011 g/mol	logS: -3.0652	SlogP: 0.9575	Reactive groups: 1

Topological Properties
Globularity: 2.45112e-07	Sterimol/B1: 2.35636	Sterimol/B2: 2.35964	Sterimol/B3: 2.56447
Sterimol/B4: 5.39421	Sterimol/L: 11.1343

Surface and Volume Properties
Accessible surface: 323.18	Positive charged surface: 172.992	Negative charged surface: 150.188	Volume: 137.375
Hydrophobic surface: 232.567	Hydrophilic surface: 90.613

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.