MMsINC Database Search


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MMsINC code: MMs02311271

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

O(CC)c1cc(Nc2nc(nc(c2)C)N)ccc1

InChI:

InChI=1/C13H16N4O/c1-3-18-11-6-4-5-10(8-11)16-12-7-9(2)15-13(14)17-12/h4-8H,3H2,1-2H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2038 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -3.23292	SlogP: 2.50952	Reactive groups: 0

Topological Properties
Globularity: 0.0385425	Sterimol/B1: 2.53345	Sterimol/B2: 2.71689	Sterimol/B3: 3.64905
Sterimol/B4: 7.27998	Sterimol/L: 15.0093

Surface and Volume Properties
Accessible surface: 500.854	Positive charged surface: 345.287	Negative charged surface: 155.567	Volume: 242.25
Hydrophobic surface: 353.906	Hydrophilic surface: 146.948

Pharmacophoric Properties
Hydrogen bond donors: 2	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.