MMsINC Database Search


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MMsINC code: MMs00242802

Type: Neutral
Formula: C₈H₁₀IN₃O₃

SMILES:

IC1=CN(CC(=O)N(C)C)C(=O)NC1=O

InChI:

InChI=1/C8H10IN3O3/c1-11(2)6(13)4-12-3-5(9)7(14)10-8(12)15/h3H,4H2,1-2H3,(H,10,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1038 kcal/mol

Physical Properties
Molecular Weight: 323.09 g/mol	logS: -2.24746	SlogP: 0.0117	Reactive groups: 0

Topological Properties
Globularity: 0.139989	Sterimol/B1: 2.2184	Sterimol/B2: 4.35827	Sterimol/B3: 4.73912
Sterimol/B4: 4.94246	Sterimol/L: 12.5334

Surface and Volume Properties
Accessible surface: 427.404	Positive charged surface: 242.992	Negative charged surface: 184.413	Volume: 208.125
Hydrophobic surface: 286.826	Hydrophilic surface: 140.578

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.