MMsINC Database Search


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MMsINC code: MMs02339549

Type: Neutral
Formula: C₁₂H₁₈N₄O₃

SMILES:

O(C(C)(C)C)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C12H18N4O3/c1-12(2,3)19-10-13-8-7(14(10)4)9(17)16(6)11(18)15(8)5/h1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.71722 kcal/mol

Physical Properties
Molecular Weight: 266.301 g/mol	logS: -2.32208	SlogP: 1.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0682962	Sterimol/B1: 2.37579	Sterimol/B2: 4.06449	Sterimol/B3: 4.87344
Sterimol/B4: 5.91261	Sterimol/L: 13.8147

Surface and Volume Properties
Accessible surface: 481.573	Positive charged surface: 376.603	Negative charged surface: 104.969	Volume: 253.375
Hydrophobic surface: 337.314	Hydrophilic surface: 144.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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.