MMsINC Database Search


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MMsINC code: MMs03077140

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(C)c1cc(ccc1OC)CCc1cc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C17H19N5O2/c1-23-13-6-5-10(8-14(13)24-2)3-4-11-7-12-15(18)21-17(19)22-16(12)20-9-11/h5-9H,3-4H2,1-2H3,(H4,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5179 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.74671	SlogP: 1.99154	Reactive groups: 0

Topological Properties
Globularity: 0.0150515	Sterimol/B1: 2.53436	Sterimol/B2: 2.63037	Sterimol/B3: 2.87452
Sterimol/B4: 7.4807	Sterimol/L: 18.7784

Surface and Volume Properties
Accessible surface: 589.605	Positive charged surface: 441.407	Negative charged surface: 142.663	Volume: 306.75
Hydrophobic surface: 368.647	Hydrophilic surface: 220.958

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.