MMsINC Database Search


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MMsINC code: MMs02505601

Type: Neutral
Formula: C₁₁H₁₃N₅O₅

SMILES:

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

InChI:

InChI=1/C11H13N5O5/c1-5(14-15-12)6-3-16(11(20)13-10(6)19)9-2-7(18)8(4-17)21-9/h3,7-9,17-18H,1-2,4H2,(H,13,19,20)/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5043 kcal/mol

Physical Properties
Molecular Weight: 295.255 g/mol	logS: -1.01345	SlogP: -0.2857	Reactive groups: 1

Topological Properties
Globularity: 0.107202	Sterimol/B1: 2.3681	Sterimol/B2: 3.364	Sterimol/B3: 4.71578
Sterimol/B4: 6.87137	Sterimol/L: 13.1598

Surface and Volume Properties
Accessible surface: 496.716	Positive charged surface: 287.98	Negative charged surface: 208.736	Volume: 245
Hydrophobic surface: 170.834	Hydrophilic surface: 325.882

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.