MMsINC Database Search


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MMsINC code: MMs00996306

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

O=C(Nc1cccnc1NC(=O)C)C

InChI:

InChI=1/C9H11N3O2/c1-6(13)11-8-4-3-5-10-9(8)12-7(2)14/h3-5H,1-2H3,(H,11,13)(H,10,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0556 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -0.8569	SlogP: 0.9984	Reactive groups: 0

Topological Properties
Globularity: 0.0256491	Sterimol/B1: 2.3109	Sterimol/B2: 2.44928	Sterimol/B3: 2.47126
Sterimol/B4: 7.46888	Sterimol/L: 11.3441

Surface and Volume Properties
Accessible surface: 395.308	Positive charged surface: 257.514	Negative charged surface: 137.794	Volume: 182.125
Hydrophobic surface: 290.363	Hydrophilic surface: 104.945

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.