MMsINC Database Search


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MMsINC code: MMs01750367

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)c1cccnc1

InChI:

InChI=1/C20H19N5O/c1-3-9-25-19-16(11-15-10-13(2)6-7-17(15)22-19)18(24-25)23-20(26)14-5-4-8-21-12-14/h4-8,10-12H,3,9H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2461 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.41322	SlogP: 4.21662	Reactive groups: 0

Topological Properties
Globularity: 0.0183278	Sterimol/B1: 1.99647	Sterimol/B2: 2.45621	Sterimol/B3: 3.22327
Sterimol/B4: 11.8658	Sterimol/L: 17.1621

Surface and Volume Properties
Accessible surface: 623.509	Positive charged surface: 413.718	Negative charged surface: 199.963	Volume: 336.375
Hydrophobic surface: 516.75	Hydrophilic surface: 106.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.