MMsINC Database Search


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MMsINC code: MMs01951265

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CC(C)C)c1ccncc1

InChI:

InChI=1/C20H19N5O/c1-13(2)12-25-19-16(11-15-5-3-4-6-17(15)22-19)18(24-25)23-20(26)14-7-9-21-10-8-14/h3-11,13H,12H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4798 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.14107	SlogP: 4.1542	Reactive groups: 0

Topological Properties
Globularity: 0.030173	Sterimol/B1: 2.42662	Sterimol/B2: 2.91819	Sterimol/B3: 4.10132
Sterimol/B4: 10.5633	Sterimol/L: 16.3512

Surface and Volume Properties
Accessible surface: 619.977	Positive charged surface: 404.992	Negative charged surface: 203.034	Volume: 335.875
Hydrophobic surface: 501.504	Hydrophilic surface: 118.473

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.