MMsINC Database Search


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MMsINC code: MMs00122342

Type: Neutral
Formula: C₁₂H₁₈N₄O₃

SMILES:

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

InChI:

InChI=1/C12H18N4O3/c1-6-7(2)16-8-9(13-11(16)19-5)14(3)12(18)15(4)10(8)17/h7H,6H2,1-5H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.3605 kcal/mol

Physical Properties
Molecular Weight: 266.301 g/mol	logS: -2.19664	SlogP: 1.6	Reactive groups: 0

Topological Properties
Globularity: 0.09322	Sterimol/B1: 2.47128	Sterimol/B2: 2.93328	Sterimol/B3: 4.76523
Sterimol/B4: 7.32583	Sterimol/L: 12.3078

Surface and Volume Properties
Accessible surface: 488.516	Positive charged surface: 396.077	Negative charged surface: 92.4381	Volume: 251.5
Hydrophobic surface: 358.581	Hydrophilic surface: 129.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.