MMsINC Database Search


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MMsINC code: MMs02311747

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

O(CC)c1ccccc1Nc1nc(nc(c1)C)N

InChI:

InChI=1/C13H16N4O/c1-3-18-11-7-5-4-6-10(11)16-12-8-9(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)=30.3129 kcal/mol

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

Topological Properties
Globularity: 0.034288	Sterimol/B1: 2.15224	Sterimol/B2: 2.4735	Sterimol/B3: 3.15039
Sterimol/B4: 7.94946	Sterimol/L: 13.9074

Surface and Volume Properties
Accessible surface: 497.49	Positive charged surface: 345.392	Negative charged surface: 152.098	Volume: 242.5
Hydrophobic surface: 355.49	Hydrophilic surface: 142

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.