MMsINC Database Search


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MMsINC code: MMs03258181

Type: Neutral
Formula: C₁₃H₁₄N₄O₃

SMILES:

Oc1c(\C=N\C2=CC(=NNC2=O)C)c(cnc1C)CO

InChI:

InChI=1/C13H14N4O3/c1-7-3-11(13(20)17-16-7)15-5-10-9(6-18)4-14-8(2)12(10)19/h3-5,18-19H,6H2,1-2H3,(H,17,20)/b15-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.946 kcal/mol

Physical Properties
Molecular Weight: 274.28 g/mol	logS: -1.38826	SlogP: 0.66282	Reactive groups: 0

Topological Properties
Globularity: 0.0632667	Sterimol/B1: 2.43502	Sterimol/B2: 3.95857	Sterimol/B3: 4.58721
Sterimol/B4: 6.55881	Sterimol/L: 14.1409

Surface and Volume Properties
Accessible surface: 496.397	Positive charged surface: 344.301	Negative charged surface: 152.096	Volume: 251
Hydrophobic surface: 290.935	Hydrophilic surface: 205.462

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.