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MMsINC code: MMs02129729

Type: Neutral
Formula: C₉H₁₁N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)=O)N)C

InChI:

InChI=1/C9H11N5O4/c1-12-6-5(7(17)13(2)9(12)18)14(3-4(15)16)8(10)11-6/h3H2,1-2H3,(H2,10,11)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.8572 kcal/mol

Physical Properties
Molecular Weight: 253.218 g/mol	logS: -1.00679	SlogP: -0.5419	Reactive groups: 0

Topological Properties
Globularity: 0.0717809	Sterimol/B1: 2.32105	Sterimol/B2: 3.0732	Sterimol/B3: 3.07905
Sterimol/B4: 7.12815	Sterimol/L: 11.4958

Surface and Volume Properties
Accessible surface: 429.78	Positive charged surface: 318.69	Negative charged surface: 111.09	Volume: 209
Hydrophobic surface: 184.832	Hydrophilic surface: 244.948

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02129730
MAYBRIDGE-ZINC00087646