MMsINC Database Search


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MMsINC code: MMs00382728

Type: Neutral
Formula: C₁₃H₁₃N₅O₄

SMILES:

Oc1c(\C=N/NC(=O)C2=NNC(=O)C=C2)c(cnc1C)CO

InChI:

InChI=1/C13H13N5O4/c1-7-12(21)9(8(6-19)4-14-7)5-15-18-13(22)10-2-3-11(20)17-16-10/h2-5,19,21H,6H2,1H3,(H,17,20)(H,18,22)/b15-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.577 kcal/mol

Physical Properties
Molecular Weight: 303.278 g/mol	logS: -1.59984	SlogP: -0.65358	Reactive groups: 0

Topological Properties
Globularity: 0.145905	Sterimol/B1: 2.10576	Sterimol/B2: 3.17557	Sterimol/B3: 4.35069
Sterimol/B4: 7.69301	Sterimol/L: 13.8955

Surface and Volume Properties
Accessible surface: 512.014	Positive charged surface: 317.507	Negative charged surface: 194.507	Volume: 264
Hydrophobic surface: 252.755	Hydrophilic surface: 259.259

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.