MMsINC Database Search


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MMsINC code: MMs02819398

Type: Neutral
Formula: C₁₃H₁₅N₅O

SMILES:

OCCCNc1nc2n(c3c(c2nn1)cccc3)C

InChI:

InChI=1/C13H15N5O/c1-18-10-6-3-2-5-9(10)11-12(18)15-13(17-16-11)14-7-4-8-19/h2-3,5-6,19H,4,7-8H2,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6689 kcal/mol

Physical Properties
Molecular Weight: 257.297 g/mol	logS: -3.44188	SlogP: 1.67	Reactive groups: 0

Topological Properties
Globularity: 0.0104088	Sterimol/B1: 1.969	Sterimol/B2: 2.3798	Sterimol/B3: 2.51257
Sterimol/B4: 7.26442	Sterimol/L: 17.4745

Surface and Volume Properties
Accessible surface: 502.725	Positive charged surface: 353.187	Negative charged surface: 143.978	Volume: 246
Hydrophobic surface: 360.919	Hydrophilic surface: 141.806

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.