MMsINC Database Search


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MMsINC code: MMs03168609

Type: Neutral
Formula: C₁₄H₁₄N₆O₄

SMILES:

O(C(=O)c1ccc(N=Nc2[nH]c(C(=O)N)c(n2)NC(=O)C)cc1)C

InChI:

InChI=1/C14H14N6O4/c1-7(21)16-12-10(11(15)22)17-14(18-12)20-19-9-5-3-8(4-6-9)13(23)24-2/h3-6H,1-2H3,(H2,15,22)(H,16,21)(H,17,18)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7289 kcal/mol

Physical Properties
Molecular Weight: 330.304 g/mol	logS: -3.79112	SlogP: 1.669	Reactive groups: 0

Topological Properties
Globularity: 0.00343251	Sterimol/B1: 2.375	Sterimol/B2: 2.37627	Sterimol/B3: 2.52262
Sterimol/B4: 8.62172	Sterimol/L: 17.993

Surface and Volume Properties
Accessible surface: 590.884	Positive charged surface: 384.099	Negative charged surface: 206.785	Volume: 288.875
Hydrophobic surface: 343.906	Hydrophilic surface: 246.978

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.