MMsINC Database Search


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MMsINC code: MMs02266330

Type: Neutral
Formula: C₉H₁₂IN₃O₃

SMILES:

IC1=CN(C2OC(CC2)CO)C(=O)N=C1N

InChI:

InChI=1/C9H12IN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h3,5,7,14H,1-2,4H2,(H2,11,12,15)/t5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.316 kcal/mol

Physical Properties
Molecular Weight: 337.117 g/mol	logS: -2.75485	SlogP: 0.6619	Reactive groups: 0

Topological Properties
Globularity: 0.109344	Sterimol/B1: 3.0741	Sterimol/B2: 3.13421	Sterimol/B3: 4.2397
Sterimol/B4: 4.76115	Sterimol/L: 13.1727

Surface and Volume Properties
Accessible surface: 440.043	Positive charged surface: 251.659	Negative charged surface: 188.383	Volume: 220.125
Hydrophobic surface: 270.524	Hydrophilic surface: 169.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.