MMsINC Database Search


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MMsINC code: MMs02461823

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

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

InChI:

InChI=1/C10H13N5O5/c11-14-12-2-5-3-15(10(19)13-9(5)18)8-1-6(17)7(4-16)20-8/h3,6-8,16-17H,1-2,4H2,(H,13,18,19)/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2515 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -0.45167	SlogP: -0.7994	Reactive groups: 1

Topological Properties
Globularity: 0.057254	Sterimol/B1: 3.05112	Sterimol/B2: 3.15412	Sterimol/B3: 4.90802
Sterimol/B4: 5.04785	Sterimol/L: 14.2665

Surface and Volume Properties
Accessible surface: 478.405	Positive charged surface: 290.751	Negative charged surface: 187.655	Volume: 229.75
Hydrophobic surface: 171.803	Hydrophilic surface: 306.602

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.