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MMsINC code: MMs00765333

Type: Neutral
Formula: C₁₃H₁₅N₅O

SMILES:

O=C(\N=C(\Nc1nc(c2c(n1)cccc2)C)/N)CC

InChI:

InChI=1/C13H15N5O/c1-3-11(19)17-12(14)18-13-15-8(2)9-6-4-5-7-10(9)16-13/h4-7H,3H2,1-2H3,(H3,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6682 kcal/mol

Physical Properties
Molecular Weight: 257.297 g/mol	logS: -3.89006	SlogP: 1.60142	Reactive groups: 0

Topological Properties
Globularity: 0.0141864	Sterimol/B1: 2.35712	Sterimol/B2: 2.56228	Sterimol/B3: 4.0233
Sterimol/B4: 6.47227	Sterimol/L: 13.4577

Surface and Volume Properties
Accessible surface: 488.632	Positive charged surface: 326.96	Negative charged surface: 155.713	Volume: 246.375
Hydrophobic surface: 313.343	Hydrophilic surface: 175.289

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.