MMsINC Database Search


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MMsINC code: MMs00272160

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O=C1NC(=Nc2n(cnc12)COCCO)NC(=O)C

InChI:

InChI=1/C10H13N5O4/c1-6(17)12-10-13-8-7(9(18)14-10)11-4-15(8)5-19-3-2-16/h4,16H,2-3,5H2,1H3,(H2,12,13,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1783 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -1.03535	SlogP: -1.0171	Reactive groups: 0

Topological Properties
Globularity: 0.019431	Sterimol/B1: 2.49648	Sterimol/B2: 2.57459	Sterimol/B3: 2.74897
Sterimol/B4: 8.4111	Sterimol/L: 14.6472

Surface and Volume Properties
Accessible surface: 486.21	Positive charged surface: 353.06	Negative charged surface: 133.15	Volume: 227.75
Hydrophobic surface: 270.309	Hydrophilic surface: 215.901

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: no related molecules available.