MMsINC Database Search


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MMsINC code: MMs02928749

Type: Neutral
Formula: C₁₃H₁₄N₄O₂

SMILES:

O=C(Nc1cnn(C)c1C(=O)N)c1ccccc1C

InChI:

InChI=1/C13H14N4O2/c1-8-5-3-4-6-9(8)13(19)16-10-7-15-17(2)11(10)12(14)18/h3-7H,1-2H3,(H2,14,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7715 kcal/mol

Physical Properties
Molecular Weight: 258.281 g/mol	logS: -2.56388	SlogP: 1.43892	Reactive groups: 0

Topological Properties
Globularity: 0.022737	Sterimol/B1: 1.99023	Sterimol/B2: 2.8049	Sterimol/B3: 3.32023
Sterimol/B4: 6.83808	Sterimol/L: 14.1656

Surface and Volume Properties
Accessible surface: 486.485	Positive charged surface: 320.303	Negative charged surface: 166.182	Volume: 241.125
Hydrophobic surface: 346.544	Hydrophilic surface: 139.941

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.