MMsINC Database Search


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MMsINC code: MMs01901370

Type: Neutral
Formula: C₂₁H₁₇N₅O₂

SMILES:

Oc1c(C)c(O)ccc1\C=N\Nc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H17N5O2/c1-13-18(27)9-8-14(19(13)28)12-23-26-21-16-6-2-3-7-17(16)24-20(25-21)15-5-4-10-22-11-15/h2-12,27-28H,1H3,(H,24,25,26)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.114 kcal/mol

Physical Properties
Molecular Weight: 371.4 g/mol	logS: -4.9318	SlogP: 3.85742	Reactive groups: 0

Topological Properties
Globularity: 0.00442046	Sterimol/B1: 2.16996	Sterimol/B2: 2.51181	Sterimol/B3: 6.07442
Sterimol/B4: 7.63383	Sterimol/L: 16.8388

Surface and Volume Properties
Accessible surface: 620.581	Positive charged surface: 394.18	Negative charged surface: 215.773	Volume: 347.5
Hydrophobic surface: 475.523	Hydrophilic surface: 145.058

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules: no related molecules available.