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MMsINC code: MMs03779851

Type: Neutral
Formula: C₁₁H₁₆N₆O₄

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=NC1=O)NOC

InChI:

InChI=1/C11H16N6O4/c1-6-4-17(11(19)13-10(6)15-20-2)9-3-7(14-16-12)8(5-18)21-9/h4,7-9,18H,3,5H2,1-2H3,(H,13,15,19)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4655 kcal/mol

Physical Properties
Molecular Weight: 296.287 g/mol	logS: -1.0109	SlogP: 0.6615	Reactive groups: 1

Topological Properties
Globularity: 0.127823	Sterimol/B1: 2.49247	Sterimol/B2: 3.53311	Sterimol/B3: 6.49384
Sterimol/B4: 6.74694	Sterimol/L: 14.0758

Surface and Volume Properties
Accessible surface: 527.706	Positive charged surface: 340.253	Negative charged surface: 187.453	Volume: 256.875
Hydrophobic surface: 310.987	Hydrophilic surface: 216.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.