MMsINC Database Search


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MMsINC code: MMs02313890

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

OCCc1ccc(Nc2nc(nc(c2)C)N)cc1

InChI:

InChI=1/C13H16N4O/c1-9-8-12(17-13(14)15-9)16-11-4-2-10(3-5-11)6-7-18/h2-5,8,18H,6-7H2,1H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0592 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -2.68782	SlogP: 1.64559	Reactive groups: 0

Topological Properties
Globularity: 0.0365664	Sterimol/B1: 2.63607	Sterimol/B2: 3.42319	Sterimol/B3: 3.63863
Sterimol/B4: 5.39837	Sterimol/L: 16.2098

Surface and Volume Properties
Accessible surface: 492.013	Positive charged surface: 344.056	Negative charged surface: 147.958	Volume: 241.375
Hydrophobic surface: 318.523	Hydrophilic surface: 173.49

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.