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MMsINC code: MMs00285074

Type: Neutral
Formula: C₁₁H₁₆N₆O₃

SMILES:

O=C1NC(CC1)C(=O)NC(Cc1nc[nH]c1)C(=O)NN

InChI:

InChI=1/C11H16N6O3/c12-17-11(20)8(3-6-4-13-5-14-6)16-10(19)7-1-2-9(18)15-7/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,19)(H,17,20)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1802 kcal/mol

Physical Properties
Molecular Weight: 280.288 g/mol	logS: -1.01321	SlogP: -2.29453	Reactive groups: 0

Topological Properties
Globularity: 0.0902714	Sterimol/B1: 3.33802	Sterimol/B2: 3.59327	Sterimol/B3: 4.18842
Sterimol/B4: 7.99037	Sterimol/L: 13.0903

Surface and Volume Properties
Accessible surface: 502.678	Positive charged surface: 356.687	Negative charged surface: 145.992	Volume: 248.375
Hydrophobic surface: 218.074	Hydrophilic surface: 284.604

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00285075
ASINEX-ZINC03064415