MMsINC Database Search


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MMsINC code: MMs02445517

Type: Neutral
Formula: C₁₁H₁₇N₅O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(N=NN(C)C)C(=O)NC1=O

InChI:

InChI=1/C11H17N5O5/c1-15(2)14-13-6-4-16(11(20)12-10(6)19)9-3-7(18)8(5-17)21-9/h4,7-9,17-18H,3,5H2,1-2H3,(H,12,19,20)/b14-13-/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5028 kcal/mol

Physical Properties
Molecular Weight: 299.287 g/mol	logS: -0.1538	SlogP: -1.2234	Reactive groups: 0

Topological Properties
Globularity: 0.102339	Sterimol/B1: 2.66895	Sterimol/B2: 4.61662	Sterimol/B3: 5.08911
Sterimol/B4: 5.2356	Sterimol/L: 12.8174

Surface and Volume Properties
Accessible surface: 501.535	Positive charged surface: 358.337	Negative charged surface: 143.198	Volume: 253.875
Hydrophobic surface: 300.386	Hydrophilic surface: 201.149

Pharmacophoric Properties
Hydrogen bond donors: 3	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.