MMsINC Database Search


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MMsINC code: MMs01741323

Type: Neutral
Formula: C₁₂H₁₄N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)NN=C(C(=O)C)C(=O)C)C

InChI:

InChI=1/C12H14N6O4/c1-5(19)7(6(2)20)15-16-11-13-8-9(14-11)17(3)12(22)18(4)10(8)21/h1-4H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1814 kcal/mol

Physical Properties
Molecular Weight: 306.282 g/mol	logS: -2.22641	SlogP: -0.0026	Reactive groups: 0

Topological Properties
Globularity: 0.0247005	Sterimol/B1: 2.163	Sterimol/B2: 2.47318	Sterimol/B3: 4.05191
Sterimol/B4: 6.968	Sterimol/L: 15.282

Surface and Volume Properties
Accessible surface: 533.745	Positive charged surface: 355.601	Negative charged surface: 178.143	Volume: 262
Hydrophobic surface: 307.642	Hydrophilic surface: 226.103

Pharmacophoric Properties
Hydrogen bond donors: 3	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.