MMsINC Database Search


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MMsINC code: MMs00187310

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O(C)c1cc(Nc2ncnc3n(ncc23)Cc2ccccc2)ccc1OC

InChI:

InChI=1/C20H19N5O2/c1-26-17-9-8-15(10-18(17)27-2)24-19-16-11-23-25(20(16)22-13-21-19)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.852 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -5.02921	SlogP: 3.9018	Reactive groups: 0

Topological Properties
Globularity: 0.0467488	Sterimol/B1: 1.969	Sterimol/B2: 3.54284	Sterimol/B3: 4.14557
Sterimol/B4: 7.57289	Sterimol/L: 17.502

Surface and Volume Properties
Accessible surface: 637.956	Positive charged surface: 472.19	Negative charged surface: 159.972	Volume: 346.25
Hydrophobic surface: 537.629	Hydrophilic surface: 100.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.