MMsINC Database Search


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MMsINC code: MMs01226728

Type: Neutral
Formula: C₁₃H₁₁N₅O

SMILES:

OCCn1c2nc3c(nc2c(C#N)c1N)cccc3

InChI:

InChI=1/C13H11N5O/c14-7-8-11-13(18(5-6-19)12(8)15)17-10-4-2-1-3-9(10)16-11/h1-4,19H,5-6,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5093 kcal/mol

Physical Properties
Molecular Weight: 253.265 g/mol	logS: -2.72694	SlogP: 1.29708	Reactive groups: 0

Topological Properties
Globularity: 0.0362692	Sterimol/B1: 2.53262	Sterimol/B2: 2.94309	Sterimol/B3: 4.74572
Sterimol/B4: 6.64788	Sterimol/L: 12.607

Surface and Volume Properties
Accessible surface: 462.977	Positive charged surface: 285.527	Negative charged surface: 177.45	Volume: 232.25
Hydrophobic surface: 252.172	Hydrophilic surface: 210.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.