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MMsINC code: MMs01626059

Type: Tautomer
Formula: C₁₉H₁₉N₅O₃

SMILES:

O1CCN(CC1)CN1c2c(cccc2)\C(=N\NC(=O)c2cccnc2)\C1=O

InChI:

InChI=1/C19H19N5O3/c25-18(14-4-3-7-20-12-14)22-21-17-15-5-1-2-6-16(15)24(19(17)26)13-23-8-10-27-11-9-23/h1-7,12H,8-11,13H2,(H,22,25)/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.066 kcal/mol

Physical Properties
Molecular Weight: 365.393 g/mol	logS: -2.71862	SlogP: 0.852	Reactive groups: 0

Topological Properties
Globularity: 0.0405259	Sterimol/B1: 2.84029	Sterimol/B2: 3.29211	Sterimol/B3: 3.99308
Sterimol/B4: 7.72868	Sterimol/L: 18.5028

Surface and Volume Properties
Accessible surface: 610.335	Positive charged surface: 410.953	Negative charged surface: 199.382	Volume: 336.5
Hydrophobic surface: 470.629	Hydrophilic surface: 139.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs01626058
ENAMINE-ZINC05600400